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

C25H32ClN11S — CID 126563120

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

2-[(4-aminopiperidin-1-yl)methyl]-7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 126563120) has the molecular formula C25H32ClN11S and a molecular weight of 554.13 g/mol. Its IUPAC name is 2-[(4-aminopiperidin-1-yl)methyl]-7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4-aminopiperidin-1-yl)methyl]-7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 126563120
• Molecular Formula: C25H32ClN11S
• Molecular Weight: 554.13 g/mol
• Exact Mass: 553.23
• IUPAC Name: 2-[(4-aminopiperidin-1-yl)methyl]-7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-4-amine
• SMILES: CCc1[nH]c2nc(Sc3cnc4c(N)nc(CN5CCC(N)CC5)nc4c3)nc(N3CCC(N)C3)c2c1Cl
• InChI: InChI=1S/C25H32ClN11S/c1-2-16-20(26)19-23(32-16)34-25(35-24(19)37-8-5-14(28)11-37)38-15-9-17-21(30-10-15)22(29)33-18(31-17)12-36-6-3-13(27)4-7-36/h9-10,13-14H,2-8,11-12,27-28H2,1H3,(H2,29,31,33)(H,32,34,35)
• InChIKey: QADVSJUPNMNMTR-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 164.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.13
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[(4-aminopiperidin-1-yl)methyl]-7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-4-amine (CID 126563120) is 2-[(4-aminopiperidin-1-yl)methyl]-7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-4-amine.

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

The canonical SMILES for 2-[(4-aminopiperidin-1-yl)methyl]-7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-4-amine is CCc1[nH]c2nc(Sc3cnc4c(N)nc(CN5CCC(N)CC5)nc4c3)nc(N3CCC(N)C3)c2c1Cl.

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

The InChIKey is QADVSJUPNMNMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN11S/c1-2-16-20(26)19-23(32-16)34-25(35-24(19)37-8-5-14(28)11-37)38-15-9-17-21(30-10-15)22(29)33-18(31-17)12-36-6-3-13(27)4-7-36/h9-10,13-14H,2-8,11-12,27-28H2,1H3,(H2,29,31,33)(H,32,34,35).

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

2-[(4-aminopiperidin-1-yl)methyl]-7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 554.13 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-aminopiperidin-1-yl)methyl]-7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 126563120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).