1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

C24H35N5O2 — CID 138666732

About 1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (PubChem CID 138666732) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: 1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
• PubChem CID: 138666732
• Molecular Formula: C24H35N5O2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.28
• IUPAC Name: 1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
• SMILES: C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(nc(C(C)C)nc2OC)C1)=C(C)C
• InChI: InChI=1S/C24H35N5O2/c1-14(2)19(16(5)21(25-7)28-24(6)10-11-24)23(30)29-12-9-17-18(13-29)26-20(15(3)4)27-22(17)31-8/h15,28H,7,9-13H2,1-6,8H3/b21-16-
• InChIKey: KPJGUUGRGVCEMO-PGMHBOJBSA-N
• XLogP: 3.90
• TPSA: 79.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?

The IUPAC name of 1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (CID 138666732) is 1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.

What is the SMILES notation for 1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?

The canonical SMILES for 1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(nc(C(C)C)nc2OC)C1)=C(C)C.

What is the InChIKey of 1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?

The InChIKey is KPJGUUGRGVCEMO-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-14(2)19(16(5)21(25-7)28-24(6)10-11-24)23(30)29-12-9-17-18(13-29)26-20(15(3)4)27-22(17)31-8/h15,28H,7,9-13H2,1-6,8H3/b21-16-.

What are the key properties of 1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?

1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one has a molecular weight of 425.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxy-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is sourced from PubChem (CID 138666732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).