2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C25H24F3N9 — CID 25019934

IUPAC2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C25H24F3N9/c1-15(16-3-4-21(30-11-16)37-7-5-36(2)6-8-37)34-24-33-12-17(10-29)22(35-24)20-14-32-23-19(20)9-18(13-31-23)25(26,27)28/h3-4,9,11-15H,5-8H2,1-2H3,(H,31,32)(H,33,34,35)/t15-/m1/s1
InChIKeyUJSCDIDVFIYDNX-OAHLLOKOSA-N
MW507.52 g/mol
LogP4.23
Rot. Bonds5

About 2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25019934) has the molecular formula C25H24F3N9 and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25019934
Molecular FormulaC25H24F3N9
Molecular Weight507.52 g/mol
Exact Mass507.21
IUPAC Name2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C25H24F3N9/c1-15(16-3-4-21(30-11-16)37-7-5-36(2)6-8-37)34-24-33-12-17(10-29)22(35-24)20-14-32-23-19(20)9-18(13-31-23)25(26,27)28/h3-4,9,11-15H,5-8H2,1-2H3,(H,31,32)(H,33,34,35)/t15-/m1/s1
InChIKeyUJSCDIDVFIYDNX-OAHLLOKOSA-N
XLogP4.23
TPSA109.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25019934) is 2-[[(1R)-1-[6-(4-methylpiperazin-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 2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C)CC2)nc1.
What is the InChIKey of 2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is UJSCDIDVFIYDNX-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24F3N9/c1-15(16-3-4-21(30-11-16)37-7-5-36(2)6-8-37)34-24-33-12-17(10-29)22(35-24)20-14-32-23-19(20)9-18(13-31-23)25(26,27)28/h3-4,9,11-15H,5-8H2,1-2H3,(H,31,32)(H,33,34,35)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[6-(4-methylpiperazin-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 507.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[6-(4-methylpiperazin-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 25019934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).