N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C25H32N6O5 — CID 123946551

IUPACN-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C25H32N6O5/c1-6-21(32)27-17-9-7-8-10-18(17)28-24-26-13-15-14-31(25(33)30(2)23(15)29-24)16-11-19(34-3)22(36-5)20(12-16)35-4/h6,11-13,17-18H,1,7-10,14H2,2-5H3,(H,27,32)(H,26,28,29)
InChIKeyGADRXBFODZQZTI-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.10
Rot. Bonds8

About N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 123946551) has the molecular formula C25H32N6O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
PubChem CID123946551
Molecular FormulaC25H32N6O5
Molecular Weight496.57 g/mol
Exact Mass496.24
IUPAC NameN-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C25H32N6O5/c1-6-21(32)27-17-9-7-8-10-18(17)28-24-26-13-15-14-31(25(33)30(2)23(15)29-24)16-11-19(34-3)22(36-5)20(12-16)35-4/h6,11-13,17-18H,1,7-10,14H2,2-5H3,(H,27,32)(H,26,28,29)
InChIKeyGADRXBFODZQZTI-UHFFFAOYSA-N
XLogP3.10
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-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-[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
N-[(1S,2R)-2-[[3-(2-bromo-4,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 153290968
N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-phenylcyclohexyl]prop-2-enamide
CID 167203319
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide
CID 123641637
N-[(1S,2R)-4-cyclobutyl-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 167203355
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
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 123946551) is N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)c(OC)c(OC)c1)C2.
What is the InChIKey of N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is GADRXBFODZQZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O5/c1-6-21(32)27-17-9-7-8-10-18(17)28-24-26-13-15-14-31(25(33)30(2)23(15)29-24)16-11-19(34-3)22(36-5)20(12-16)35-4/h6,11-13,17-18H,1,7-10,14H2,2-5H3,(H,27,32)(H,26,28,29).
What are the key properties of N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 496.57 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 123946551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).