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

C27H29ClF3N7O2 — CID 146625064

IUPAC1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C27H29ClF3N7O2/c1-3-23(39)37-9-11-38(12-10-37)25-18-13-20(28)17(24-19(27(29,30)31)6-7-22(32)34-24)14-21(18)33-26(35-25)40-15-16-5-4-8-36(16)2/h3,6-7,13-14,16H,1,4-5,8-12,15H2,2H3,(H2,32,34)/t16-/m0/s1
InChIKeyZHYTZWUONXJKIR-INIZCTEOSA-N
MW576.02 g/mol
LogP4.25
Rot. Bonds6

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

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146625064) has the molecular formula C27H29ClF3N7O2 and a molecular weight of 576.02 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146625064
Molecular FormulaC27H29ClF3N7O2
Molecular Weight576.02 g/mol
Exact Mass575.20
IUPAC Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C27H29ClF3N7O2/c1-3-23(39)37-9-11-38(12-10-37)25-18-13-20(28)17(24-19(27(29,30)31)6-7-22(32)34-24)14-21(18)33-26(35-25)40-15-16-5-4-8-36(16)2/h3,6-7,13-14,16H,1,4-5,8-12,15H2,2H3,(H2,32,34)/t16-/m0/s1
InChIKeyZHYTZWUONXJKIR-INIZCTEOSA-N
XLogP4.25
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.02
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146625064) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZHYTZWUONXJKIR-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29ClF3N7O2/c1-3-23(39)37-9-11-38(12-10-37)25-18-13-20(28)17(24-19(27(29,30)31)6-7-22(32)34-24)14-21(18)33-26(35-25)40-15-16-5-4-8-36(16)2/h3,6-7,13-14,16H,1,4-5,8-12,15H2,2H3,(H2,32,34)/t16-/m0/s1.
What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 576.02 g/mol, XLogP of 4.25, 6 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-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146625064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).