bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C112H104F15N39O3 — CID 160955669

About bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 160955669) has the molecular formula C112H104F15N39O3 and a molecular weight of 2329.30 g/mol. Its IUPAC name is bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 160955669
• Molecular Formula: C112H104F15N39O3
• Molecular Weight: 2329.30 g/mol
• Exact Mass: 2327.89
• IUPAC Name: bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CC(O)C1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CC(O)C1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(C2(O)CCN(C)CC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCNCC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1cnc(N[C@H]2CCN(C)C2)nc1
• InChI: InChI=1S/C26H25F3N8O.C24H23F3N10.C24H22F3N9.2C19H17F3N6O/c1-15(16-3-4-21(31-11-16)25(38)5-7-37(2)8-6-25)35-24-34-12-17(10-30)22(36-24)20-14-33-23-19(20)9-18(13-32-23)26(27,28)29;1-13(15-8-31-22(32-9-15)35-17-3-4-37(2)12-17)34-23-33-7-14(6-28)20(36-23)19-11-30-21-18(19)5-16(10-29-21)24(25,26)27;1-14(15-2-3-20(30-10-15)36-6-4-29-5-7-36)34-23-33-11-16(9-28)21(35-23)19-13-32-22-18(19)8-17(12-31-22)24(25,26)27;2*1-9(10-2-13(29)3-10)27-18-26-6-11(5-23)16(28-18)15-8-25-17-14(15)4-12(7-24-17)19(20,21)22/h3-4,9,11-15,38H,5-8H2,1-2H3,(H,32,33)(H,34,35,36);5,7-11,13,17H,3-4,12H2,1-2H3,(H,29,30)(H,31,32,35)(H,33,34,36);2-3,8,10-14,29H,4-7H2,1H3,(H,31,32)(H,33,34,35);2*4,6-10,13,29H,2-3H2,1H3,(H,24,25)(H,26,27,28)/t;13-,17+;14-;;/m.11../s1
• InChIKey: SWISUXGMSQDMMQ-OOTUJXOGSA-N
• XLogP: 19.23
• TPSA: 597.43 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2329.30
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 160955669) is bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CC(O)C1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CC(O)C1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(C2(O)CCN(C)CC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCNCC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1cnc(N[C@H]2CCN(C)C2)nc1.

What is the InChIKey of bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is SWISUXGMSQDMMQ-OOTUJXOGSA-N. The full InChI is InChI=1S/C26H25F3N8O.C24H23F3N10.C24H22F3N9.2C19H17F3N6O/c1-15(16-3-4-21(31-11-16)25(38)5-7-37(2)8-6-25)35-24-34-12-17(10-30)22(36-24)20-14-33-23-19(20)9-18(13-32-23)26(27,28)29;1-13(15-8-31-22(32-9-15)35-17-3-4-37(2)12-17)34-23-33-7-14(6-28)20(36-23)19-11-30-21-18(19)5-16(10-29-21)24(25,26)27;1-14(15-2-3-20(30-10-15)36-6-4-29-5-7-36)34-23-33-11-16(9-28)21(35-23)19-13-32-22-18(19)8-17(12-31-22)24(25,26)27;2*1-9(10-2-13(29)3-10)27-18-26-6-11(5-23)16(28-18)15-8-25-17-14(15)4-12(7-24-17)19(20,21)22/h3-4,9,11-15,38H,5-8H2,1-2H3,(H,32,33)(H,34,35,36);5,7-11,13,17H,3-4,12H2,1-2H3,(H,29,30)(H,31,32,35)(H,33,34,36);2-3,8,10-14,29H,4-7H2,1H3,(H,31,32)(H,33,34,35);2*4,6-10,13,29H,2-3H2,1H3,(H,24,25)(H,26,27,28)/t;13-,17+;14-;;/m.11../s1.

What are the key properties of bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2329.30 g/mol, XLogP of 19.23, 24 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile);2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 160955669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).