1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one

C97H97Cl4F12N29O13S3 — CID 158439766

About 1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one

1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one (PubChem CID 158439766) has the molecular formula C97H97Cl4F12N29O13S3 and a molecular weight of 2343.02 g/mol. Its IUPAC name is 1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: 1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one
• PubChem CID: 158439766
• Molecular Formula: C97H97Cl4F12N29O13S3
• Molecular Weight: 2343.02 g/mol
• Exact Mass: 2339.55
• IUPAC Name: 1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one
• SMILES: CC(=O)C(F)(F)F.CCc1[nH]c2nc(Oc3cccnc3)nc(Oc3cncc(OC)c3)c2c1Cl.CCc1[nH]c2nc(Sc3ccc4c(N5CC(N)C5)cc(C(C)=O)nc4c3)nc(N3CC[C@H](N)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(C)(N)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(C)(NC(=O)OC(C)(C)C)C3)c2c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29ClN8OS.C24H27ClN8O2S.C19H19ClN8S.C19H16ClN5O3.C3H3F3O.3C2HF3O2/c1-3-18-23(27)22-24(31-18)32-26(33-25(22)34-7-6-14(28)10-34)37-16-4-5-17-20(8-16)30-19(13(2)36)9-21(17)35-11-15(29)12-35;1-6-14-17(25)16-19(29-14)30-21(36-13-9-15-18(28-10-13)27-8-7-26-15)31-20(16)33-11-24(5,12-33)32-22(34)35-23(2,3)4;1-3-11-14(20)13-16(25-11)26-18(27-17(13)28-8-19(2,21)9-28)29-10-6-12-15(24-7-10)23-5-4-22-12;1-3-14-16(20)15-17(23-14)24-19(28-11-5-4-6-21-8-11)25-18(15)27-13-7-12(26-2)9-22-10-13;1-2(7)3(4,5)6;3*3-2(4,5)1(6)7/h4-5,8-9,14-15H,3,6-7,10-12,28-29H2,1-2H3,(H,31,32,33);7-10H,6,11-12H2,1-5H3,(H,32,34)(H,29,30,31);4-7H,3,8-9,21H2,1-2H3,(H,25,26,27);4-10H,3H2,1-2H3,(H,23,24,25);1H3;3*(H,6,7)/t14-;;;;;;;/m0......./s1
• InChIKey: CIIFCAIAGSGBAD-WHVLBGNBSA-N
• XLogP: 19.32
• TPSA: 585.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 21
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2343.02
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?

The IUPAC name of 1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one (CID 158439766) is 1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one.

What is the SMILES notation for 1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?

The canonical SMILES for 1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.CCc1[nH]c2nc(Oc3cccnc3)nc(Oc3cncc(OC)c3)c2c1Cl.CCc1[nH]c2nc(Sc3ccc4c(N5CC(N)C5)cc(C(C)=O)nc4c3)nc(N3CC[C@H](N)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(C)(N)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(C)(NC(=O)OC(C)(C)C)C3)c2c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?

The InChIKey is CIIFCAIAGSGBAD-WHVLBGNBSA-N. The full InChI is InChI=1S/C26H29ClN8OS.C24H27ClN8O2S.C19H19ClN8S.C19H16ClN5O3.C3H3F3O.3C2HF3O2/c1-3-18-23(27)22-24(31-18)32-26(33-25(22)34-7-6-14(28)10-34)37-16-4-5-17-20(8-16)30-19(13(2)36)9-21(17)35-11-15(29)12-35;1-6-14-17(25)16-19(29-14)30-21(36-13-9-15-18(28-10-13)27-8-7-26-15)31-20(16)33-11-24(5,12-33)32-22(34)35-23(2,3)4;1-3-11-14(20)13-16(25-11)26-18(27-17(13)28-8-19(2,21)9-28)29-10-6-12-15(24-7-10)23-5-4-22-12;1-3-14-16(20)15-17(23-14)24-19(28-11-5-4-6-21-8-11)25-18(15)27-13-7-12(26-2)9-22-10-13;1-2(7)3(4,5)6;3*3-2(4,5)1(6)7/h4-5,8-9,14-15H,3,6-7,10-12,28-29H2,1-2H3,(H,31,32,33);7-10H,6,11-12H2,1-5H3,(H,32,34)(H,29,30,31);4-7H,3,8-9,21H2,1-2H3,(H,25,26,27);4-10H,3H2,1-2H3,(H,23,24,25);1H3;3*(H,6,7)/t14-;;;;;;;/m0......./s1.

What are the key properties of 1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?

1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one has a molecular weight of 2343.02 g/mol, XLogP of 19.32, 21 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-aminoazetidin-1-yl)-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone;tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-yl]carbamate;5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 158439766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).