(3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C27H26ClN9OS — CID 126562719

About (3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

(3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 126562719) has the molecular formula C27H26ClN9OS and a molecular weight of 560.09 g/mol. Its IUPAC name is (3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• PubChem CID: 126562719
• Molecular Formula: C27H26ClN9OS
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.17
• IUPAC Name: (3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• SMILES: CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CC(N)[C@H](C(=O)NCc4cccnc4)C3)c2c1Cl
• InChI: InChI=1S/C27H26ClN9OS/c1-2-19-23(28)22-24(34-19)35-27(39-16-9-21-20(32-12-16)6-4-8-31-21)36-25(22)37-13-17(18(29)14-37)26(38)33-11-15-5-3-7-30-10-15/h3-10,12,17-18H,2,11,13-14,29H2,1H3,(H,33,38)(H,34,35,36)/t17-,18?/m1/s1
• InChIKey: MVZULXISCONQCR-QNSVNVJESA-N
• XLogP: 3.74
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 126562719) is (3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CC(N)[C@H](C(=O)NCc4cccnc4)C3)c2c1Cl.

What is the InChIKey of (3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?

The InChIKey is MVZULXISCONQCR-QNSVNVJESA-N. The full InChI is InChI=1S/C27H26ClN9OS/c1-2-19-23(28)22-24(34-19)35-27(39-16-9-21-20(32-12-16)6-4-8-31-21)36-25(22)37-13-17(18(29)14-37)26(38)33-11-15-5-3-7-30-10-15/h3-10,12,17-18H,2,11,13-14,29H2,1H3,(H,33,38)(H,34,35,36)/t17-,18?/m1/s1.

What are the key properties of (3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?

(3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 560.09 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 126562719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).