3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C27H36ClFN6O2 — CID 18444895

IUPAC3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1ccc(Cl)c(N2Cc3cnc(NC4CCC(N(C)C)CC4)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C27H36ClFN6O2/c1-4-37-22-14-13-21(28)24(23(22)29)34-16-17-15-30-26(31-18-9-11-19(12-10-18)33(2)3)32-25(17)35(27(34)36)20-7-5-6-8-20/h13-15,18-20H,4-12,16H2,1-3H3,(H,30,31,32)
InChIKeyVVOSHIBVRQNUST-UHFFFAOYSA-N
MW531.08 g/mol
LogP5.84
Rot. Bonds7

About 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444895) has the molecular formula C27H36ClFN6O2 and a molecular weight of 531.08 g/mol. Its IUPAC name is 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444895
Molecular FormulaC27H36ClFN6O2
Molecular Weight531.08 g/mol
Exact Mass530.26
IUPAC Name3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1ccc(Cl)c(N2Cc3cnc(NC4CCC(N(C)C)CC4)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C27H36ClFN6O2/c1-4-37-22-14-13-21(28)24(23(22)29)34-16-17-15-30-26(31-18-9-11-19(12-10-18)33(2)3)32-25(17)35(27(34)36)20-7-5-6-8-20/h13-15,18-20H,4-12,16H2,1-3H3,(H,30,31,32)
InChIKeyVVOSHIBVRQNUST-UHFFFAOYSA-N
XLogP5.84
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444895) is 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1ccc(Cl)c(N2Cc3cnc(NC4CCC(N(C)C)CC4)nc3N(C3CCCC3)C2=O)c1F.
What is the InChIKey of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is VVOSHIBVRQNUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClFN6O2/c1-4-37-22-14-13-21(28)24(23(22)29)34-16-17-15-30-26(31-18-9-11-19(12-10-18)33(2)3)32-25(17)35(27(34)36)20-7-5-6-8-20/h13-15,18-20H,4-12,16H2,1-3H3,(H,30,31,32).
What are the key properties of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 531.08 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).