4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine

C18H19ClFN7 — CID 91349218

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine
SMILESCN1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)c3ncncc3n2)CC1
InChIInChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)24-18-25-15-9-21-10-22-16(15)17(26-18)23-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H2,23,24,25,26)
InChIKeyJOBGRMMMEIBARC-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.46
Rot. Bonds4

About 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine

4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine (PubChem CID 91349218) has the molecular formula C18H19ClFN7 and a molecular weight of 387.85 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine
PubChem CID91349218
Molecular FormulaC18H19ClFN7
Molecular Weight387.85 g/mol
Exact Mass387.14
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine
SMILESCN1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)c3ncncc3n2)CC1
InChIInChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)24-18-25-15-9-21-10-22-16(15)17(26-18)23-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H2,23,24,25,26)
InChIKeyJOBGRMMMEIBARC-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
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)-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
2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol
CID 10321323
N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine
CID 142637899
5-chloro-3-fluoro-N-(1-methylpiperidin-4-yl)pyridin-2-amine
CID 79728230
4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine
CID 141298833
6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 19135885
4-N-(3-chloro-4-fluorophenyl)-6-ethoxy-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 58039622
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-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine (CID 91349218) is 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine is CN1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)c3ncncc3n2)CC1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine?
The InChIKey is JOBGRMMMEIBARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)24-18-25-15-9-21-10-22-16(15)17(26-18)23-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-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)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 91349218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).