4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C27H30ClN7O — CID 18967383

IUPAC4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCN(C)C1CCC(Nc2ncc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C27H30ClN7O/c1-35(2)21-11-8-19(9-12-21)33-27-29-15-23-25(34-27)26(31-17-30-23)32-20-10-13-24(22(28)14-20)36-16-18-6-4-3-5-7-18/h3-7,10,13-15,17,19,21H,8-9,11-12,16H2,1-2H3,(H,29,33,34)(H,30,31,32)
InChIKeyADFXGBAWNZRIHK-UHFFFAOYSA-N
MW504.04 g/mol
LogP5.68
Rot. Bonds8

About 4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 18967383) has the molecular formula C27H30ClN7O and a molecular weight of 504.04 g/mol. Its IUPAC name is 4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID18967383
Molecular FormulaC27H30ClN7O
Molecular Weight504.04 g/mol
Exact Mass503.22
IUPAC Name4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCN(C)C1CCC(Nc2ncc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C27H30ClN7O/c1-35(2)21-11-8-19(9-12-21)33-27-29-15-23-25(34-27)26(31-17-30-23)32-20-10-13-24(22(28)14-20)36-16-18-6-4-3-5-7-18/h3-7,10,13-15,17,19,21H,8-9,11-12,16H2,1-2H3,(H,29,33,34)(H,30,31,32)
InChIKeyADFXGBAWNZRIHK-UHFFFAOYSA-N
XLogP5.68
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.04
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
CID 18967388
4-N-(4-chlorophenyl)-6-N-cyclopropylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709325
6-N-cyclopropyl-4-N-(3-methoxyphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709115
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
6-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709314
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-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
CID 19709396
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate
CID 54391019
4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 57009604
6-bromo-N-(3-chloro-4-phenylmethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 118364959

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 18967383) is 4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is CN(C)C1CCC(Nc2ncc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is ADFXGBAWNZRIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O/c1-35(2)21-11-8-19(9-12-21)33-27-29-15-23-25(34-27)26(31-17-30-23)32-20-10-13-24(22(28)14-20)36-16-18-6-4-3-5-7-18/h3-7,10,13-15,17,19,21H,8-9,11-12,16H2,1-2H3,(H,29,33,34)(H,30,31,32).
What are the key properties of 4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 504.04 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 18967383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).