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

C30H34ClF4N7O2 — CID 146625011

IUPAC1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-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]3CCCN3C)nc3c(F)c(-c4nc(NC)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C30H34ClF4N7O2/c1-6-22(43)41-10-11-42(17(3)14-41)28-19-13-20(31)23(27-24(30(33,34)35)16(2)12-21(36-4)37-27)25(32)26(19)38-29(39-28)44-15-18-8-7-9-40(18)5/h6,12-13,17-18H,1,7-11,14-15H2,2-5H3,(H,36,37)/t17-,18-/m0/s1
InChIKeyDEDIEXJGPBSYTD-ROUUACIJSA-N
MW636.09 g/mol
LogP5.55
Rot. Bonds7

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

1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146625011) has the molecular formula C30H34ClF4N7O2 and a molecular weight of 636.09 g/mol. Its IUPAC name is 1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146625011
Molecular FormulaC30H34ClF4N7O2
Molecular Weight636.09 g/mol
Exact Mass635.24
IUPAC Name1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-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]3CCCN3C)nc3c(F)c(-c4nc(NC)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C30H34ClF4N7O2/c1-6-22(43)41-10-11-42(17(3)14-41)28-19-13-20(31)23(27-24(30(33,34)35)16(2)12-21(36-4)37-27)25(32)26(19)38-29(39-28)44-15-18-8-7-9-40(18)5/h6,12-13,17-18H,1,7-11,14-15H2,2-5H3,(H,36,37)/t17-,18-/m0/s1
InChIKeyDEDIEXJGPBSYTD-ROUUACIJSA-N
XLogP5.55
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.09
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-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-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146625011) is 1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-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-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-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]3CCCN3C)nc3c(F)c(-c4nc(NC)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is DEDIEXJGPBSYTD-ROUUACIJSA-N. The full InChI is InChI=1S/C30H34ClF4N7O2/c1-6-22(43)41-10-11-42(17(3)14-41)28-19-13-20(31)23(27-24(30(33,34)35)16(2)12-21(36-4)37-27)25(32)26(19)38-29(39-28)44-15-18-8-7-9-40(18)5/h6,12-13,17-18H,1,7-11,14-15H2,2-5H3,(H,36,37)/t17-,18-/m0/s1.
What are the key properties of 1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 636.09 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[6-chloro-8-fluoro-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146625011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).