1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C58H62F12N14O4 — CID 159616424

IUPAC1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/2C29H31F6N7O2/c2*1-5-21(43)41-6-7-42(15(3)11-41)27-18-10-19(31)22(26-23(29(33,34)35)14(2)8-20(36)37-26)24(32)25(18)38-28(39-27)44-13-17-9-16(30)12-40(17)4/h2*5,8,10,15-17H,1,6-7,9,11-13H2,2-4H3,(H2,36,37)/t2*15-,16+,17-/m00/s1
InChIKeyMNINBQPVTYBASJ-JBNBVTJCSA-N
MW1247.20 g/mol
LogP9.05
Rot. Bonds12

About 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 159616424) has the molecular formula C58H62F12N14O4 and a molecular weight of 1247.20 g/mol. Its IUPAC name is 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID159616424
Molecular FormulaC58H62F12N14O4
Molecular Weight1247.20 g/mol
Exact Mass1246.49
IUPAC Name1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/2C29H31F6N7O2/c2*1-5-21(43)41-6-7-42(15(3)11-41)27-18-10-19(31)22(26-23(29(33,34)35)14(2)8-20(36)37-26)24(32)25(18)38-28(39-27)44-13-17-9-16(30)12-40(17)4/h2*5,8,10,15-17H,1,6-7,9,11-13H2,2-4H3,(H2,36,37)/t2*15-,16+,17-/m00/s1
InChIKeyMNINBQPVTYBASJ-JBNBVTJCSA-N
XLogP9.05
TPSA201.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.20
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 159616424) is 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is MNINBQPVTYBASJ-JBNBVTJCSA-N. The full InChI is InChI=1S/2C29H31F6N7O2/c2*1-5-21(43)41-6-7-42(15(3)11-41)27-18-10-19(31)22(26-23(29(33,34)35)14(2)8-20(36)37-26)24(32)25(18)38-28(39-27)44-13-17-9-16(30)12-40(17)4/h2*5,8,10,15-17H,1,6-7,9,11-13H2,2-4H3,(H2,36,37)/t2*15-,16+,17-/m00/s1.
What are the key properties of 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 1247.20 g/mol, XLogP of 9.05, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159616424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).