1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

C38H41N9O2 — CID 135145762

About 1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 135145762) has the molecular formula C38H41N9O2 and a molecular weight of 655.81 g/mol. Its IUPAC name is 1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
• PubChem CID: 135145762
• Molecular Formula: C38H41N9O2
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.34
• IUPAC Name: 1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
• SMILES: Cc1c(Nc2nccc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(Nc2ncnc3cc(CNCC(C)O)cnc23)c1C
• InChI: InChI=1S/C38H41N9O2/c1-23(48)16-39-17-26-15-34-36(42-18-26)38(44-22-43-34)46-33-9-5-7-31(25(33)3)30-6-4-8-32(24(30)2)45-37-35-28(10-12-40-37)14-27(19-41-35)20-47-13-11-29(49)21-47/h4-10,12,14-15,18-19,22-23,29,39,48-49H,11,13,16-17,20-21H2,1-3H3,(H,40,45)(H,43,44,46)
• InChIKey: BRMGDMFIFOUGIN-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 144.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?

The IUPAC name of 1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (CID 135145762) is 1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?

The canonical SMILES for 1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is Cc1c(Nc2nccc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(Nc2ncnc3cc(CNCC(C)O)cnc23)c1C.

What is the InChIKey of 1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?

The InChIKey is BRMGDMFIFOUGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N9O2/c1-23(48)16-39-17-26-15-34-36(42-18-26)38(44-22-43-34)46-33-9-5-7-31(25(33)3)30-6-4-8-32(24(30)2)45-37-35-28(10-12-40-37)14-27(19-41-35)20-47-13-11-29(49)21-47/h4-10,12,14-15,18-19,22-23,29,39,48-49H,11,13,16-17,20-21H2,1-3H3,(H,40,45)(H,43,44,46).

What are the key properties of 1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?

1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 655.81 g/mol, XLogP of 5.78, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 135145762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).