N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide

C28H33Cl2N7O5 — CID 139396128

IUPACN-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnn(CCOC)c1-c1ncc2c(n1)/C(=N/CCOC)NC(c1c(Cl)c(OC)cc(OC)c1Cl)C2C
InChIInChI=1S/C28H33Cl2N7O5/c1-7-20(38)34-17-14-33-37(9-11-40-4)26(17)28-32-13-16-15(2)24(35-27(25(16)36-28)31-8-10-39-3)21-22(29)18(41-5)12-19(42-6)23(21)30/h7,12-15,24H,1,8-11H2,2-6H3,(H,31,35)(H,34,38)
InChIKeyRFXQDBRMQSAVEF-UHFFFAOYSA-N
MW618.52 g/mol
LogP4.28
Rot. Bonds12

About N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide

N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 139396128) has the molecular formula C28H33Cl2N7O5 and a molecular weight of 618.52 g/mol. Its IUPAC name is N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide
PubChem CID139396128
Molecular FormulaC28H33Cl2N7O5
Molecular Weight618.52 g/mol
Exact Mass617.19
IUPAC NameN-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnn(CCOC)c1-c1ncc2c(n1)/C(=N/CCOC)NC(c1c(Cl)c(OC)cc(OC)c1Cl)C2C
InChIInChI=1S/C28H33Cl2N7O5/c1-7-20(38)34-17-14-33-37(9-11-40-4)26(17)28-32-13-16-15(2)24(35-27(25(16)36-28)31-8-10-39-3)21-22(29)18(41-5)12-19(42-6)23(21)30/h7,12-15,24H,1,8-11H2,2-6H3,(H,31,35)(H,34,38)
InChIKeyRFXQDBRMQSAVEF-UHFFFAOYSA-N
XLogP4.28
TPSA134.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide (CID 139396128) is N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cnn(CCOC)c1-c1ncc2c(n1)/C(=N/CCOC)NC(c1c(Cl)c(OC)cc(OC)c1Cl)C2C.
What is the InChIKey of N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is RFXQDBRMQSAVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N7O5/c1-7-20(38)34-17-14-33-37(9-11-40-4)26(17)28-32-13-16-15(2)24(35-27(25(16)36-28)31-8-10-39-3)21-22(29)18(41-5)12-19(42-6)23(21)30/h7,12-15,24H,1,8-11H2,2-6H3,(H,31,35)(H,34,38).
What are the key properties of N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide?
N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 618.52 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-methoxyethylimino)-5-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1-(2-methoxyethyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 139396128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).