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

C15H14ClFN6O2 — CID 19708999

IUPAC2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol
SMILESOCC(CO)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C15H14ClFN6O2/c16-10-3-8(1-2-11(10)17)21-14-13-12(19-7-20-14)4-18-15(23-13)22-9(5-24)6-25/h1-4,7,9,24-25H,5-6H2,(H,18,22,23)(H,19,20,21)
InChIKeyDPNIIKJXOBBCPP-UHFFFAOYSA-N
MW364.77 g/mol
LogP1.72
Rot. Bonds6

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

2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol (PubChem CID 19708999) has the molecular formula C15H14ClFN6O2 and a molecular weight of 364.77 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol
PubChem CID19708999
Molecular FormulaC15H14ClFN6O2
Molecular Weight364.77 g/mol
Exact Mass364.09
IUPAC Name2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol
SMILESOCC(CO)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C15H14ClFN6O2/c16-10-3-8(1-2-11(10)17)21-14-13-12(19-7-20-14)4-18-15(23-13)22-9(5-24)6-25/h1-4,7,9,24-25H,5-6H2,(H,18,22,23)(H,19,20,21)
InChIKeyDPNIIKJXOBBCPP-UHFFFAOYSA-N
XLogP1.72
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropane-1,3-diol
CID 19709142
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate
CID 18967297
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
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-(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
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-chlorophenyl)-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 54064351

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol (CID 19708999) is 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol is OCC(CO)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol?
The InChIKey is DPNIIKJXOBBCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN6O2/c16-10-3-8(1-2-11(10)17)21-14-13-12(19-7-20-14)4-18-15(23-13)22-9(5-24)6-25/h1-4,7,9,24-25H,5-6H2,(H,18,22,23)(H,19,20,21).
What are the key properties of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol?
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol has a molecular weight of 364.77 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol is sourced from PubChem (CID 19708999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).