4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C20H23ClFN7 — CID 18967331

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCN1CCCCC1CCNc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C20H23ClFN7/c1-29-9-3-2-4-14(29)7-8-23-20-24-11-17-18(28-20)19(26-12-25-17)27-13-5-6-16(22)15(21)10-13/h5-6,10-12,14H,2-4,7-9H2,1H3,(H,23,24,28)(H,25,26,27)
InChIKeyNUKWJXVKDWFOHF-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.24
Rot. Bonds6

About 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 18967331) has the molecular formula C20H23ClFN7 and a molecular weight of 415.90 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID18967331
Molecular FormulaC20H23ClFN7
Molecular Weight415.90 g/mol
Exact Mass415.17
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCN1CCCCC1CCNc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C20H23ClFN7/c1-29-9-3-2-4-14(29)7-8-23-20-24-11-17-18(28-20)19(26-12-25-17)27-13-5-6-16(22)15(21)10-13/h5-6,10-12,14H,2-4,7-9H2,1H3,(H,23,24,28)(H,25,26,27)
InChIKeyNUKWJXVKDWFOHF-UHFFFAOYSA-N
XLogP4.24
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.24
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-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
N-(3-chloro-4-fluorophenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 18946241
1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 18967377
4-chloro-N-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 62413919
1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 19709330
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid
CID 54210937
N-(3-chloro-4-fluorophenyl)-6-cyclobutyloxypyrimido[5,4-d]pyrimidin-4-amine
CID 19709423
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol
CID 19708999
6-chloro-2-N-(3,4-dichlorophenyl)-4-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinazoline-2,4-diamine;pentahydrochloride
CID 90664847
4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709364

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 18967331) is 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is CN1CCCCC1CCNc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is NUKWJXVKDWFOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7/c1-29-9-3-2-4-14(29)7-8-23-20-24-11-17-18(28-20)19(26-12-25-17)27-13-5-6-16(22)15(21)10-13/h5-6,10-12,14H,2-4,7-9H2,1H3,(H,23,24,28)(H,25,26,27).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 415.90 g/mol, XLogP of 4.24, 6 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-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 18967331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).