4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine

C18H19ClFN7 — CID 18946180

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCN1CCCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1
InChIInChI=1S/C18H19ClFN7/c1-27-6-2-3-12(9-27)25-18-21-8-15-16(26-18)17(23-10-22-15)24-11-4-5-14(20)13(19)7-11/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,21,25,26)(H,22,23,24)
InChIKeyOSTDHUNARBLCPT-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.46
Rot. Bonds4

About 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 18946180) has the molecular formula C18H19ClFN7 and a molecular weight of 387.85 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID18946180
Molecular FormulaC18H19ClFN7
Molecular Weight387.85 g/mol
Exact Mass387.14
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCN1CCCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1
InChIInChI=1S/C18H19ClFN7/c1-27-6-2-3-12(9-27)25-18-21-8-15-16(26-18)17(23-10-22-15)24-11-4-5-14(20)13(19)7-11/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,21,25,26)(H,22,23,24)
InChIKeyOSTDHUNARBLCPT-UHFFFAOYSA-N
XLogP3.46
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 18967377
4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid
CID 54210937
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18967331
4-N-(4-chlorophenyl)-6-N-cyclopropylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709325
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
CID 18967388
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
N-(3-chloro-4-fluorophenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 18946241
N-(3-chloro-4-fluorophenyl)-6-cyclobutyloxypyrimido[5,4-d]pyrimidin-4-amine
CID 19709423
N-(3-chloro-4-fluorophenyl)-6-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]pyrimido[5,4-d]pyrimidin-4-amine
CID 18946175
4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one
CID 118753075
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine
CID 91349218

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 18946180) is 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine is CN1CCCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is OSTDHUNARBLCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7/c1-27-6-2-3-12(9-27)25-18-21-8-15-16(26-18)17(23-10-22-15)24-11-4-5-14(20)13(19)7-11/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,21,25,26)(H,22,23,24).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 387.85 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 18946180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).