4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

C33H37ClFN11 — CID 126596172

About 4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 126596172) has the molecular formula C33H37ClFN11 and a molecular weight of 642.19 g/mol. Its IUPAC name is 4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 126596172
• Molecular Formula: C33H37ClFN11
• Molecular Weight: 642.19 g/mol
• Exact Mass: 641.29
• IUPAC Name: 4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCCCNc1nc(N)nc2ccn(Cc3cc(Cl)c(F)c(CCCCNc4nc(N)nc5ccn(Cc6ccccn6)c45)c3)c12
• InChI: InChI=1S/C33H37ClFN11/c1-2-3-12-39-30-28-25(41-32(36)43-30)10-15-45(28)19-21-17-22(27(35)24(34)18-21)8-4-6-14-40-31-29-26(42-33(37)44-31)11-16-46(29)20-23-9-5-7-13-38-23/h5,7,9-11,13,15-18H,2-4,6,8,12,14,19-20H2,1H3,(H3,36,39,41,43)(H3,37,40,42,44)
• InChIKey: XKHDQCOWBYDOFH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 150.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.19
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 126596172) is 4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2ccn(Cc3cc(Cl)c(F)c(CCCCNc4nc(N)nc5ccn(Cc6ccccn6)c45)c3)c12.

What is the InChIKey of 4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is XKHDQCOWBYDOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClFN11/c1-2-3-12-39-30-28-25(41-32(36)43-30)10-15-45(28)19-21-17-22(27(35)24(34)18-21)8-4-6-14-40-31-29-26(42-33(37)44-31)11-16-46(29)20-23-9-5-7-13-38-23/h5,7,9-11,13,15-18H,2-4,6,8,12,14,19-20H2,1H3,(H3,36,39,41,43)(H3,37,40,42,44).

What are the key properties of 4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?

4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 642.19 g/mol, XLogP of 6.27, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 126596172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).