3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C34H37N7O3 — CID 154927272

IUPAC3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)c#ccc3C)C(C)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1
InChIInChI=1S/C34H37N7O3/c1-21-8-7-9-22(2)31(21)40-23(3)27-20-36-33(38-32(27)41(34(40)42)30-13-11-26(43-5)19-35-30)37-28-12-10-25(18-29(28)44-6)24-14-16-39(4)17-15-24/h8,10-13,18-20,23-24H,14-17H2,1-6H3,(H,36,37,38)
InChIKeyRSNGQEUUYXGYOL-UHFFFAOYSA-N
MW591.72 g/mol
LogP6.50
Rot. Bonds7

About 3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 154927272) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is 3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID154927272
Molecular FormulaC34H37N7O3
Molecular Weight591.72 g/mol
Exact Mass591.30
IUPAC Name3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)c#ccc3C)C(C)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1
InChIInChI=1S/C34H37N7O3/c1-21-8-7-9-22(2)31(21)40-23(3)27-20-36-33(38-32(27)41(34(40)42)30-13-11-26(43-5)19-35-30)37-28-12-10-25(18-29(28)44-6)24-14-16-39(4)17-15-24/h8,10-13,18-20,23-24H,14-17H2,1-6H3,(H,36,37,38)
InChIKeyRSNGQEUUYXGYOL-UHFFFAOYSA-N
XLogP6.50
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 154927272) is 3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)c#ccc3C)C(C)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1.
What is the InChIKey of 3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is RSNGQEUUYXGYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-21-8-7-9-22(2)31(21)40-23(3)27-20-36-33(38-32(27)41(34(40)42)30-13-11-26(43-5)19-35-30)37-28-12-10-25(18-29(28)44-6)24-14-16-39(4)17-15-24/h8,10-13,18-20,23-24H,14-17H2,1-6H3,(H,36,37,38).
What are the key properties of 3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 591.72 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 154927272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).