1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol

C15H15ClFN7O — CID 19709330

IUPAC1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESNCC(O)CNc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C15H15ClFN7O/c16-10-3-8(1-2-11(10)17)23-14-13-12(21-7-22-14)6-20-15(24-13)19-5-9(25)4-18/h1-3,6-7,9,25H,4-5,18H2,(H,19,20,24)(H,21,22,23)
InChIKeyQINOZDYCEXVACR-UHFFFAOYSA-N
MW363.78 g/mol
LogP1.69
Rot. Bonds6

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

1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (PubChem CID 19709330) has the molecular formula C15H15ClFN7O and a molecular weight of 363.78 g/mol. Its IUPAC name is 1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
PubChem CID19709330
Molecular FormulaC15H15ClFN7O
Molecular Weight363.78 g/mol
Exact Mass363.10
IUPAC Name1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESNCC(O)CNc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C15H15ClFN7O/c16-10-3-8(1-2-11(10)17)23-14-13-12(21-7-22-14)6-20-15(24-13)19-5-9(25)4-18/h1-3,6-7,9,25H,4-5,18H2,(H,19,20,24)(H,21,22,23)
InChIKeyQINOZDYCEXVACR-UHFFFAOYSA-N
XLogP1.69
TPSA121.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol
CID 19708999
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate
CID 18967297
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropane-1,3-diol
CID 19709142
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea
CID 18967295
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-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709364
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methyl-1-(5-methyl-1H-pyridazin-2-yl)propan-1-one
CID 151678803
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-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
N-(3-chloro-4-fluorophenyl)-6-cyclobutyloxypyrimido[5,4-d]pyrimidin-4-amine
CID 19709423

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The IUPAC name of 1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (CID 19709330) is 1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The canonical SMILES for 1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is NCC(O)CNc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of 1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The InChIKey is QINOZDYCEXVACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN7O/c16-10-3-8(1-2-11(10)17)23-14-13-12(21-7-22-14)6-20-15(24-13)19-5-9(25)4-18/h1-3,6-7,9,25H,4-5,18H2,(H,19,20,24)(H,21,22,23).
What are the key properties of 1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol has a molecular weight of 363.78 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is sourced from PubChem (CID 19709330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).