N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide

C30H37N13O4 — CID 142467732

About N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide

N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide (PubChem CID 142467732) has the molecular formula C30H37N13O4 and a molecular weight of 643.71 g/mol. Its IUPAC name is N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide
• PubChem CID: 142467732
• Molecular Formula: C30H37N13O4
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.31
• IUPAC Name: N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide
• SMILES: Nc1cnc(N2CCN(C(=O)CCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)CC2)nc1
• InChI: InChI=1S/C30H37N13O4/c31-20-16-35-30(36-17-20)42-11-9-41(10-12-42)24(45)6-14-46-13-5-23(44)34-7-1-2-8-43-28-25(27(32)37-18-38-28)26(40-43)19-3-4-22-21(15-19)39-29(33)47-22/h3-4,15-18H,1-2,5-14,31H2,(H2,33,39)(H,34,44)(H2,32,37,38)
• InChIKey: RMCOOGLEZJXTLM-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 235.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide?

The IUPAC name of N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide (CID 142467732) is N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide.

What is the SMILES notation for N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide?

The canonical SMILES for N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide is Nc1cnc(N2CCN(C(=O)CCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)CC2)nc1.

What is the InChIKey of N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide?

The InChIKey is RMCOOGLEZJXTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N13O4/c31-20-16-35-30(36-17-20)42-11-9-41(10-12-42)24(45)6-14-46-13-5-23(44)34-7-1-2-8-43-28-25(27(32)37-18-38-28)26(40-43)19-3-4-22-21(15-19)39-29(33)47-22/h3-4,15-18H,1-2,5-14,31H2,(H2,33,39)(H,34,44)(H2,32,37,38).

What are the key properties of N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide?

N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide has a molecular weight of 643.71 g/mol, XLogP of 1.21, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide is sourced from PubChem (CID 142467732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).