4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one

C18H19ClFN7O — CID 118753075

IUPAC4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one
SMILESCN1CCC(Nc2ncc3[nH]c(=O)nc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C18H19ClFN7O/c1-27-6-4-10(5-7-27)23-17-21-9-14-15(25-17)16(26-18(28)24-14)22-11-2-3-13(20)12(19)8-11/h2-3,8-10H,4-7H2,1H3,(H,21,23,25)(H2,22,24,26,28)
InChIKeyQWHFRHBBDNBQOV-UHFFFAOYSA-N
MW403.85 g/mol
LogP2.76
Rot. Bonds4

About 4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one

4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one (PubChem CID 118753075) has the molecular formula C18H19ClFN7O and a molecular weight of 403.85 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one
PubChem CID118753075
Molecular FormulaC18H19ClFN7O
Molecular Weight403.85 g/mol
Exact Mass403.13
IUPAC Name4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one
SMILESCN1CCC(Nc2ncc3[nH]c(=O)nc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C18H19ClFN7O/c1-27-6-4-10(5-7-27)23-17-21-9-14-15(25-17)16(26-18(28)24-14)22-11-2-3-13(20)12(19)8-11/h2-3,8-10H,4-7H2,1H3,(H,21,23,25)(H2,22,24,26,28)
InChIKeyQWHFRHBBDNBQOV-UHFFFAOYSA-N
XLogP2.76
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one with MolForge

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine
CID 91349218
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid
CID 54210937
1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 18967377
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
CID 18967388
4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 58039622
5-chloro-3-fluoro-N-(1-methylpiperidin-4-yl)pyridin-2-amine
CID 79728230
2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol
CID 10321323
5-chloro-N-(1-methylpiperidin-4-yl)-4-(3-phenylphenyl)pyrimidin-2-amine
CID 172591042
N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine
CID 142637899
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18967331

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one (CID 118753075) is 4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one is CN1CCC(Nc2ncc3[nH]c(=O)nc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one?
The InChIKey is QWHFRHBBDNBQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7O/c1-27-6-4-10(5-7-27)23-17-21-9-14-15(25-17)16(26-18(28)24-14)22-11-2-3-13(20)12(19)8-11/h2-3,8-10H,4-7H2,1H3,(H,21,23,25)(H2,22,24,26,28).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one?
4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one has a molecular weight of 403.85 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one is sourced from PubChem (CID 118753075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).