1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C33H33ClFN7O3 — CID 157023370

IUPAC1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2CCCN3C(=O)c2c(Cl)c(F)cc3[nH]ccc23)CC1
InChIInChI=1S/C33H33ClFN7O3/c1-3-27(43)40-14-16-41(17-15-40)30-23-7-5-12-42(32(44)28-22-9-11-36-25(22)18-24(35)29(28)34)31(23)38-33(37-30)45-26-8-4-6-20-19-39(2)13-10-21(20)26/h3-4,6,8-9,11,18,36H,1,5,7,10,12-17,19H2,2H3
InChIKeyLVHFIRGUXZBPPK-UHFFFAOYSA-N
MW630.12 g/mol
LogP4.96
Rot. Bonds5

About 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 157023370) has the molecular formula C33H33ClFN7O3 and a molecular weight of 630.12 g/mol. Its IUPAC name is 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID157023370
Molecular FormulaC33H33ClFN7O3
Molecular Weight630.12 g/mol
Exact Mass629.23
IUPAC Name1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2CCCN3C(=O)c2c(Cl)c(F)cc3[nH]ccc23)CC1
InChIInChI=1S/C33H33ClFN7O3/c1-3-27(43)40-14-16-41(17-15-40)30-23-7-5-12-42(32(44)28-22-9-11-36-25(22)18-24(35)29(28)34)31(23)38-33(37-30)45-26-8-4-6-20-19-39(2)13-10-21(20)26/h3-4,6,8-9,11,18,36H,1,5,7,10,12-17,19H2,2H3
InChIKeyLVHFIRGUXZBPPK-UHFFFAOYSA-N
XLogP4.96
TPSA97.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.12
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

US11236068, Example 97
CID 146625201
[2-(1H-indol-4-yl)-8,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]-(3-methoxyphenyl)methanone
CID 172453837
[2-(1H-indol-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(3-methoxyphenyl)methanone
CID 172462799
N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide
CID 24811695
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide
CID 58227865
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-propan-2-yloxyquinoline-5-carboxamide
CID 58227886
6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228199
6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-4-yloxyquinoline-5-carboxamide
CID 58228442
1-[4-[6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-N-cyclopropylbenzamide;ethane
CID 144829203
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146625122
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146652889
3-[7-[1-[5-[2-[6-chloro-8-fluoro-4-(4-propanoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]pentyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156154661

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 157023370) is 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2CCCN3C(=O)c2c(Cl)c(F)cc3[nH]ccc23)CC1.
What is the InChIKey of 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LVHFIRGUXZBPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN7O3/c1-3-27(43)40-14-16-41(17-15-40)30-23-7-5-12-42(32(44)28-22-9-11-36-25(22)18-24(35)29(28)34)31(23)38-33(37-30)45-26-8-4-6-20-19-39(2)13-10-21(20)26/h3-4,6,8-9,11,18,36H,1,5,7,10,12-17,19H2,2H3.
What are the key properties of 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 630.12 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157023370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).