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

C21H20ClFN8O — CID 151678803

IUPAC2-[[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
SMILESCC1=CNN(C(=O)C(C)(C)Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C=C1
InChIInChI=1S/C21H20ClFN8O/c1-12-6-7-31(27-9-12)19(32)21(2,3)30-20-24-10-16-17(29-20)18(26-11-25-16)28-13-4-5-15(23)14(22)8-13/h4-11,27H,1-3H3,(H,24,29,30)(H,25,26,28)
InChIKeyRABZQTYEAVUWRN-UHFFFAOYSA-N
MW454.90 g/mol
LogP3.91
Rot. Bonds5

About 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

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 (PubChem CID 151678803) has the molecular formula C21H20ClFN8O and a molecular weight of 454.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID151678803
Molecular FormulaC21H20ClFN8O
Molecular Weight454.90 g/mol
Exact Mass454.14
IUPAC Name2-[[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
SMILESCC1=CNN(C(=O)C(C)(C)Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C=C1
InChIInChI=1S/C21H20ClFN8O/c1-12-6-7-31(27-9-12)19(32)21(2,3)30-20-24-10-16-17(29-20)18(26-11-25-16)28-13-4-5-15(23)14(22)8-13/h4-11,27H,1-3H3,(H,24,29,30)(H,25,26,28)
InChIKeyRABZQTYEAVUWRN-UHFFFAOYSA-N
XLogP3.91
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.90
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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
3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea
CID 18967295
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate
CID 18967297
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 19709330
1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 18967377
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate
CID 67613244
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropane-1,3-diol
CID 19709142
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
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-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid
CID 54210937

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CNN(C(=O)C(C)(C)Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C=C1.
What is the InChIKey of 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?
The InChIKey is RABZQTYEAVUWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN8O/c1-12-6-7-31(27-9-12)19(32)21(2,3)30-20-24-10-16-17(29-20)18(26-11-25-16)28-13-4-5-15(23)14(22)8-13/h4-11,27H,1-3H3,(H,24,29,30)(H,25,26,28).
What are the key properties of 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?
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 has a molecular weight of 454.90 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 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]-2-methyl-1-(5-methyl-1H-pyridazin-2-yl)propan-1-one is sourced from PubChem (CID 151678803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).