N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C31H35Cl2N7O4S — CID 147812768

IUPACN-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCC(C2CCC2)C[C@@H]1Nc1ncc2c(n1)N(Cc1nccs1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C31H35Cl2N7O4S/c1-4-24(41)36-20-9-8-18(17-6-5-7-17)12-21(20)37-30-35-14-19-15-39(28-26(32)22(43-2)13-23(44-3)27(28)33)31(42)40(29(19)38-30)16-25-34-10-11-45-25/h4,10-11,13-14,17-18,20-21H,1,5-9,12,15-16H2,2-3H3,(H,36,41)(H,35,37,38)/t18?,20-,21+/m1/s1
InChIKeyKKIXPKPXRVRIOO-HBYOEVMUSA-N
MW672.64 g/mol
LogP6.46
Rot. Bonds10

About N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 147812768) has the molecular formula C31H35Cl2N7O4S and a molecular weight of 672.64 g/mol. Its IUPAC name is N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
PubChem CID147812768
Molecular FormulaC31H35Cl2N7O4S
Molecular Weight672.64 g/mol
Exact Mass671.18
IUPAC NameN-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCC(C2CCC2)C[C@@H]1Nc1ncc2c(n1)N(Cc1nccs1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C31H35Cl2N7O4S/c1-4-24(41)36-20-9-8-18(17-6-5-7-17)12-21(20)37-30-35-14-19-15-39(28-26(32)22(43-2)13-23(44-3)27(28)33)31(42)40(29(19)38-30)16-25-34-10-11-45-25/h4,10-11,13-14,17-18,20-21H,1,5-9,12,15-16H2,2-3H3,(H,36,41)(H,35,37,38)/t18?,20-,21+/m1/s1
InChIKeyKKIXPKPXRVRIOO-HBYOEVMUSA-N
XLogP6.46
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.64
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide with MolForge

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Related Compounds

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 122451574
N-[2-[[1-(cyanomethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 90436762
N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide
CID 166958406
N-[(1S,2R)-2-[[3-(2-bromo-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-cyclobutylcyclohexyl]prop-2-enamide
CID 166655188
N-[5-cyclobutyl-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 123535962
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
CID 86269796
N-[(1S,2R)-2-[[3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 166655191
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
CID 130433076
N-[2-[[3-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 144709221
4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 123158182
7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 129167710
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide
CID 123469596

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 147812768) is N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@@H]1CCC(C2CCC2)C[C@@H]1Nc1ncc2c(n1)N(Cc1nccs1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is KKIXPKPXRVRIOO-HBYOEVMUSA-N. The full InChI is InChI=1S/C31H35Cl2N7O4S/c1-4-24(41)36-20-9-8-18(17-6-5-7-17)12-21(20)37-30-35-14-19-15-39(28-26(32)22(43-2)13-23(44-3)27(28)33)31(42)40(29(19)38-30)16-25-34-10-11-45-25/h4,10-11,13-14,17-18,20-21H,1,5-9,12,15-16H2,2-3H3,(H,36,41)(H,35,37,38)/t18?,20-,21+/m1/s1.
What are the key properties of N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 672.64 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-4-cyclobutyl-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 147812768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).