3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline

C27H35N9O — CID 167225234

About 3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline

3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline (PubChem CID 167225234) has the molecular formula C27H35N9O and a molecular weight of 501.64 g/mol. Its IUPAC name is 3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline.

Molecular Properties

• Compound Name: 3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline
• PubChem CID: 167225234
• Molecular Formula: C27H35N9O
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.30
• IUPAC Name: 3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline
• SMILES: [H]/N=C/c1c(N)ccc(C)c1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCn3cncc3C2)C1
• InChI: InChI=1S/C27H35N9O/c1-18-5-6-23(29)22(12-28)25(18)34-9-7-21-24(15-34)31-27(37-16-19-4-3-8-33(19)2)32-26(21)35-10-11-36-17-30-13-20(36)14-35/h5-6,12-13,17,19,28H,3-4,7-11,14-16,29H2,1-2H3/b28-12+/t19-/m0/s1
• InChIKey: NFQZYZBFHFDDNV-CJOYWQKLSA-N
• XLogP: 2.62
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline?

The IUPAC name of 3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline (CID 167225234) is 3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline.

What is the SMILES notation for 3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline?

The canonical SMILES for 3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline is [H]/N=C/c1c(N)ccc(C)c1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCn3cncc3C2)C1.

What is the InChIKey of 3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline?

The InChIKey is NFQZYZBFHFDDNV-CJOYWQKLSA-N. The full InChI is InChI=1S/C27H35N9O/c1-18-5-6-23(29)22(12-28)25(18)34-9-7-21-24(15-34)31-27(37-16-19-4-3-8-33(19)2)32-26(21)35-10-11-36-17-30-13-20(36)14-35/h5-6,12-13,17,19,28H,3-4,7-11,14-16,29H2,1-2H3/b28-12+/t19-/m0/s1.

What are the key properties of 3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline?

3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline has a molecular weight of 501.64 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline is sourced from PubChem (CID 167225234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).