1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C29H31ClF5N7O2 — CID 146625108

IUPAC1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1CF
InChIInChI=1S/C29H31ClF5N7O2/c1-15-9-23(36)38-25(24(15)29(33,34)35)19-11-22-20(10-21(19)30)26(39-28(37-22)44-14-17-5-4-6-40(17)3)41-7-8-42(18(12-31)13-41)27(43)16(2)32/h9-11,17-18H,2,4-8,12-14H2,1,3H3,(H2,36,38)/t17-,18?/m0/s1
InChIKeySUQAGEZFTBVSKQ-ZENAZSQFSA-N
MW640.06 g/mol
LogP5.20
Rot. Bonds7

About 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 146625108) has the molecular formula C29H31ClF5N7O2 and a molecular weight of 640.06 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID146625108
Molecular FormulaC29H31ClF5N7O2
Molecular Weight640.06 g/mol
Exact Mass639.21
IUPAC Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1CF
InChIInChI=1S/C29H31ClF5N7O2/c1-15-9-23(36)38-25(24(15)29(33,34)35)19-11-22-20(10-21(19)30)26(39-28(37-22)44-14-17-5-4-6-40(17)3)41-7-8-42(18(12-31)13-41)27(43)16(2)32/h9-11,17-18H,2,4-8,12-14H2,1,3H3,(H2,36,38)/t17-,18?/m0/s1
InChIKeySUQAGEZFTBVSKQ-ZENAZSQFSA-N
XLogP5.20
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.06
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 146625108) is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1CF.
What is the InChIKey of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is SUQAGEZFTBVSKQ-ZENAZSQFSA-N. The full InChI is InChI=1S/C29H31ClF5N7O2/c1-15-9-23(36)38-25(24(15)29(33,34)35)19-11-22-20(10-21(19)30)26(39-28(37-22)44-14-17-5-4-6-40(17)3)41-7-8-42(18(12-31)13-41)27(43)16(2)32/h9-11,17-18H,2,4-8,12-14H2,1,3H3,(H2,36,38)/t17-,18?/m0/s1.
What are the key properties of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 640.06 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(fluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 146625108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).