4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide

C22H19ClIN5O4S — CID 71103821

IUPAC4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide
SMILESCOn1c(=O)c(-c2c(Cl)cccc2I)cc2cnc(Nc3csc(C(=O)N(C)CCO)c3)nc21
InChIInChI=1S/C22H19ClIN5O4S/c1-28(6-7-30)21(32)17-9-13(11-34-17)26-22-25-10-12-8-14(18-15(23)4-3-5-16(18)24)20(31)29(33-2)19(12)27-22/h3-5,8-11,30H,6-7H2,1-2H3,(H,25,26,27)
InChIKeyARLSKHUQEAOIAR-UHFFFAOYSA-N
MW611.85 g/mol
LogP3.64
Rot. Bonds7

About 4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide

4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide (PubChem CID 71103821) has the molecular formula C22H19ClIN5O4S and a molecular weight of 611.85 g/mol. Its IUPAC name is 4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide
PubChem CID71103821
Molecular FormulaC22H19ClIN5O4S
Molecular Weight611.85 g/mol
Exact Mass610.99
IUPAC Name4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide
SMILESCOn1c(=O)c(-c2c(Cl)cccc2I)cc2cnc(Nc3csc(C(=O)N(C)CCO)c3)nc21
InChIInChI=1S/C22H19ClIN5O4S/c1-28(6-7-30)21(32)17-9-13(11-34-17)26-22-25-10-12-8-14(18-15(23)4-3-5-16(18)24)20(31)29(33-2)19(12)27-22/h3-5,8-11,30H,6-7H2,1-2H3,(H,25,26,27)
InChIKeyARLSKHUQEAOIAR-UHFFFAOYSA-N
XLogP3.64
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.85
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide with MolForge

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Related Compounds

2-Methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid {2-chloro-5-[(thiophen-2-ylmethyl)-carbamoyl]-phenyl}-amide
CID 57523921
2-Methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid {2-chloro-5-[(thiophen-3-ylmethyl)-carbamoyl]-phenyl}-amide
CID 57523922
N-(2-chlorophenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11559783
6-(2,4-Dichlorophenyl)-8-(2-hydroxyethyl)-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 177797499
N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-pyrimidin-2-ylethyl]-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 10195898
N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11567583
N-[2-(2,4-dichlorophenyl)ethyl]-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11662075
N-(4-chlorobenzyl)-2-{[(2-hydroxy-2-pyrimidin-2-ylethyl)(methyl)amino]methyl}-4-methyl-7-oxo-4,7-dihydrothieno[3,2-b]pyridine-6-carboxamide
CID 22563231
6-(2,6-Dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 24936302
2-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 24936305
4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide
CID 24936306
6-(2,6-Dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 24938206

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide?
The IUPAC name of 4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide (CID 71103821) is 4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for 4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide is COn1c(=O)c(-c2c(Cl)cccc2I)cc2cnc(Nc3csc(C(=O)N(C)CCO)c3)nc21.
What is the InChIKey of 4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide?
The InChIKey is ARLSKHUQEAOIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClIN5O4S/c1-28(6-7-30)21(32)17-9-13(11-34-17)26-22-25-10-12-8-14(18-15(23)4-3-5-16(18)24)20(31)29(33-2)19(12)27-22/h3-5,8-11,30H,6-7H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide?
4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide has a molecular weight of 611.85 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-chloro-6-iodophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 71103821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).