7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine

C25H31ClN10S — CID 159356515

About 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine

7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 159356515) has the molecular formula C25H31ClN10S and a molecular weight of 539.11 g/mol. Its IUPAC name is 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 159356515
• Molecular Formula: C25H31ClN10S
• Molecular Weight: 539.11 g/mol
• Exact Mass: 538.21
• IUPAC Name: 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine
• SMILES: CCc1[nH]c2nc(Sc3cnc4c(N)nc(CN5CCCCC5)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
• InChI: InChI=1S/C25H31ClN10S/c1-2-16-20(26)19-23(31-16)33-25(34-24(19)36-9-6-14(27)12-36)37-15-10-17-21(29-11-15)22(28)32-18(30-17)13-35-7-4-3-5-8-35/h10-11,14H,2-9,12-13,27H2,1H3,(H2,28,30,32)(H,31,33,34)/t14-/m1/s1
• InChIKey: YMYGGSVTNCDKKX-CQSZACIVSA-N
• XLogP: 3.77
• TPSA: 138.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.11
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine?

The IUPAC name of 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine (CID 159356515) is 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine is CCc1[nH]c2nc(Sc3cnc4c(N)nc(CN5CCCCC5)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl.

What is the InChIKey of 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine?

The InChIKey is YMYGGSVTNCDKKX-CQSZACIVSA-N. The full InChI is InChI=1S/C25H31ClN10S/c1-2-16-20(26)19-23(31-16)33-25(34-24(19)36-9-6-14(27)12-36)37-15-10-17-21(29-11-15)22(28)32-18(30-17)13-35-7-4-3-5-8-35/h10-11,14H,2-9,12-13,27H2,1H3,(H2,28,30,32)(H,31,33,34)/t14-/m1/s1.

What are the key properties of 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine?

7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 539.11 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 159356515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).