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

C32H30ClF2N7O2 — CID 130202158

IUPAC1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-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(COCc3ncccc3F)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H30ClF2N7O2/c1-5-27(43)41-13-19(4)42(14-18(41)3)32-20-11-22(33)29(28-17(2)8-9-24-21(28)12-37-40-24)30(35)31(20)38-26(39-32)16-44-15-25-23(34)7-6-10-36-25/h5-12,18-19H,1,13-16H2,2-4H3,(H,37,40)/t18-,19+/m1/s1
InChIKeyKLOCEKHYTIPAFN-MOPGFXCFSA-N
MW618.09 g/mol
LogP6.14
Rot. Bonds7

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-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-[(3-fluoro-2-pyridinyl)methoxymethyl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130202158) has the molecular formula C32H30ClF2N7O2 and a molecular weight of 618.09 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-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-[(3-fluoro-2-pyridinyl)methoxymethyl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID130202158
Molecular FormulaC32H30ClF2N7O2
Molecular Weight618.09 g/mol
Exact Mass617.21
IUPAC Name1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-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(COCc3ncccc3F)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H30ClF2N7O2/c1-5-27(43)41-13-19(4)42(14-18(41)3)32-20-11-22(33)29(28-17(2)8-9-24-21(28)12-37-40-24)30(35)31(20)38-26(39-32)16-44-15-25-23(34)7-6-10-36-25/h5-12,18-19H,1,13-16H2,2-4H3,(H,37,40)/t18-,19+/m1/s1
InChIKeyKLOCEKHYTIPAFN-MOPGFXCFSA-N
XLogP6.14
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 56.14
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-[(3-fluoro-2-pyridinyl)methoxymethyl]-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-[(3-fluoro-2-pyridinyl)methoxymethyl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130202158) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-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-[(3-fluoro-2-pyridinyl)methoxymethyl]-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-[(3-fluoro-2-pyridinyl)methoxymethyl]-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(COCc3ncccc3F)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-[(3-fluoro-2-pyridinyl)methoxymethyl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is KLOCEKHYTIPAFN-MOPGFXCFSA-N. The full InChI is InChI=1S/C32H30ClF2N7O2/c1-5-27(43)41-13-19(4)42(14-18(41)3)32-20-11-22(33)29(28-17(2)8-9-24-21(28)12-37-40-24)30(35)31(20)38-26(39-32)16-44-15-25-23(34)7-6-10-36-25/h5-12,18-19H,1,13-16H2,2-4H3,(H,37,40)/t18-,19+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]-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-[(3-fluoro-2-pyridinyl)methoxymethyl]-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 618.09 g/mol, XLogP of 6.14, 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-[(3-fluoro-2-pyridinyl)methoxymethyl]-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 130202158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).