N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide

C26H25ClFN7O — CID 18967388

IUPACN-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C26H25ClFN7O/c27-20-13-19(10-11-21(20)28)33-25-24-22(30-15-31-25)14-29-26(35-24)34-18-8-6-17(7-9-18)32-23(36)12-16-4-2-1-3-5-16/h1-5,10-11,13-15,17-18H,6-9,12H2,(H,32,36)(H,29,34,35)(H,30,31,33)
InChIKeyMNNZIKGUWRTFNQ-UHFFFAOYSA-N
MW505.99 g/mol
LogP5.04
Rot. Bonds7

About N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide

N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide (PubChem CID 18967388) has the molecular formula C26H25ClFN7O and a molecular weight of 505.99 g/mol. Its IUPAC name is N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
PubChem CID18967388
Molecular FormulaC26H25ClFN7O
Molecular Weight505.99 g/mol
Exact Mass505.18
IUPAC NameN-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C26H25ClFN7O/c27-20-13-19(10-11-21(20)28)33-25-24-22(30-15-31-25)14-29-26(35-24)34-18-8-6-17(7-9-18)32-23(36)12-16-4-2-1-3-5-16/h1-5,10-11,13-15,17-18H,6-9,12H2,(H,32,36)(H,29,34,35)(H,30,31,33)
InChIKeyMNNZIKGUWRTFNQ-UHFFFAOYSA-N
XLogP5.04
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.99
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
4-N-(4-chlorophenyl)-6-N-cyclopropylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709325
4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18967383
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol
CID 19708999
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropane-1,3-diol
CID 19709142
4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
CID 142637898
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-cyclobutyloxypyrimido[5,4-d]pyrimidin-4-amine
CID 19709423

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide?
The IUPAC name of N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide (CID 18967388) is N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide?
The canonical SMILES for N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide?
The InChIKey is MNNZIKGUWRTFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN7O/c27-20-13-19(10-11-21(20)28)33-25-24-22(30-15-31-25)14-29-26(35-24)34-18-8-6-17(7-9-18)32-23(36)12-16-4-2-1-3-5-16/h1-5,10-11,13-15,17-18H,6-9,12H2,(H,32,36)(H,29,34,35)(H,30,31,33).
What are the key properties of N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide?
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide has a molecular weight of 505.99 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide is sourced from PubChem (CID 18967388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).