8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C23H31N7O2 — CID 163387130

IUPAC8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)NC2
InChIInChI=1S/C23H31N7O2/c1-28-9-11-29(12-10-28)18-7-8-19(20(13-18)32-2)26-22-24-14-16-15-25-23(31)30(21(16)27-22)17-5-3-4-6-17/h7-8,13-14,17H,3-6,9-12,15H2,1-2H3,(H,25,31)(H,24,26,27)
InChIKeyCDCCGKDCIVOTOM-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.95
Rot. Bonds5

About 8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 163387130) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID163387130
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)NC2
InChIInChI=1S/C23H31N7O2/c1-28-9-11-29(12-10-28)18-7-8-19(20(13-18)32-2)26-22-24-14-16-15-25-23(31)30(21(16)27-22)17-5-3-4-6-17/h7-8,13-14,17H,3-6,9-12,15H2,1-2H3,(H,25,31)(H,24,26,27)
InChIKeyCDCCGKDCIVOTOM-UHFFFAOYSA-N
XLogP2.95
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one
CID 86269253
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-3,4-dihydropyrimido[4,5-f][1,2,5]thiadiazepin-7-amine
CID 90431691
3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712884
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844
8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 68859625
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46844030
13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,9-dimethyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287641
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 130427069
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 141384802

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 163387130) is 8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)NC2.
What is the InChIKey of 8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is CDCCGKDCIVOTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-28-9-11-29(12-10-28)18-7-8-19(20(13-18)32-2)26-22-24-14-16-15-25-23(31)30(21(16)27-22)17-5-3-4-6-17/h7-8,13-14,17H,3-6,9-12,15H2,1-2H3,(H,25,31)(H,24,26,27).
What are the key properties of 8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 437.55 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 163387130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).