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

C30H32Cl2N6O4 — CID 86270167

IUPACN-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCC[C@@H]1Nc1ncc2c(n1)N(Cc1ccccc1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C30H32Cl2N6O4/c1-4-24(39)34-20-12-8-9-13-21(20)35-29-33-15-19-17-37(27-25(31)22(41-2)14-23(42-3)26(27)32)30(40)38(28(19)36-29)16-18-10-6-5-7-11-18/h4-7,10-11,14-15,20-21H,1,8-9,12-13,16-17H2,2-3H3,(H,34,39)(H,33,35,36)/t20-,21+/m1/s1
InChIKeyWFHLORBBLUARRC-RTWAWAEBSA-N
MW611.53 g/mol
LogP5.97
Rot. Bonds9

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

N-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 86270167) has the molecular formula C30H32Cl2N6O4 and a molecular weight of 611.53 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
PubChem CID86270167
Molecular FormulaC30H32Cl2N6O4
Molecular Weight611.53 g/mol
Exact Mass610.19
IUPAC NameN-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCC[C@@H]1Nc1ncc2c(n1)N(Cc1ccccc1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C30H32Cl2N6O4/c1-4-24(39)34-20-12-8-9-13-21(20)35-29-33-15-19-17-37(27-25(31)22(41-2)14-23(42-3)26(27)32)30(40)38(28(19)36-29)16-18-10-6-5-7-11-18/h4-7,10-11,14-15,20-21H,1,8-9,12-13,16-17H2,2-3H3,(H,34,39)(H,33,35,36)/t20-,21+/m1/s1
InChIKeyWFHLORBBLUARRC-RTWAWAEBSA-N
XLogP5.97
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.53
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 86270167) is N-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@@H]1CCCC[C@@H]1Nc1ncc2c(n1)N(Cc1ccccc1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of N-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is WFHLORBBLUARRC-RTWAWAEBSA-N. The full InChI is InChI=1S/C30H32Cl2N6O4/c1-4-24(39)34-20-12-8-9-13-21(20)35-29-33-15-19-17-37(27-25(31)22(41-2)14-23(42-3)26(27)32)30(40)38(28(19)36-29)16-18-10-6-5-7-11-18/h4-7,10-11,14-15,20-21H,1,8-9,12-13,16-17H2,2-3H3,(H,34,39)(H,33,35,36)/t20-,21+/m1/s1.
What are the key properties of N-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
N-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 611.53 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 86270167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).