1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C32H36ClF2N7O2 — CID 130209282

IUPAC1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CCC(C)(F)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H36ClF2N7O2/c1-6-25(43)41-15-20(4)42(16-19(41)3)30-21-13-23(33)27(26-18(2)7-8-24-22(26)14-36-39-24)28(34)29(21)37-31(38-30)44-12-11-40-10-9-32(5,35)17-40/h6-8,13-14,19-20H,1,9-12,15-17H2,2-5H3,(H,36,39)/t19-,20+,32?/m1/s1
InChIKeyYLMRWJOALKKYBG-WTSOJDPFSA-N
MW624.14 g/mol
LogP5.70
Rot. Bonds7

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130209282) has the molecular formula C32H36ClF2N7O2 and a molecular weight of 624.14 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID130209282
Molecular FormulaC32H36ClF2N7O2
Molecular Weight624.14 g/mol
Exact Mass623.26
IUPAC Name1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CCC(C)(F)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H36ClF2N7O2/c1-6-25(43)41-15-20(4)42(16-19(41)3)30-21-13-23(33)27(26-18(2)7-8-24-22(26)14-36-39-24)28(34)29(21)37-31(38-30)44-12-11-40-10-9-32(5,35)17-40/h6-8,13-14,19-20H,1,9-12,15-17H2,2-5H3,(H,36,39)/t19-,20+,32?/m1/s1
InChIKeyYLMRWJOALKKYBG-WTSOJDPFSA-N
XLogP5.70
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.14
LogP ≤ 55.70
H-Bond Donors ≤ 51
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 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130209282) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CCC(C)(F)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is YLMRWJOALKKYBG-WTSOJDPFSA-N. The full InChI is InChI=1S/C32H36ClF2N7O2/c1-6-25(43)41-15-20(4)42(16-19(41)3)30-21-13-23(33)27(26-18(2)7-8-24-22(26)14-36-39-24)28(34)29(21)37-31(38-30)44-12-11-40-10-9-32(5,35)17-40/h6-8,13-14,19-20H,1,9-12,15-17H2,2-5H3,(H,36,39)/t19-,20+,32?/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 624.14 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130209282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).