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

C27H28ClF4N7O2 — CID 146625040

IUPAC1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3[C@@H](F)CCN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C27H28ClF4N7O2/c1-3-23(40)38-8-10-39(11-9-38)25-16-12-18(28)15(24-17(27(30,31)32)4-5-22(33)35-24)13-20(16)34-26(36-25)41-14-21-19(29)6-7-37(21)2/h3-5,12-13,19,21H,1,6-11,14H2,2H3,(H2,33,35)/t19-,21+/m0/s1
InChIKeyXMBQDNQDBQKWPN-PZJWPPBQSA-N
MW594.01 g/mol
LogP4.20
Rot. Bonds6

About 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-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-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146625040) has the molecular formula C27H28ClF4N7O2 and a molecular weight of 594.01 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-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-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146625040
Molecular FormulaC27H28ClF4N7O2
Molecular Weight594.01 g/mol
Exact Mass593.19
IUPAC Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3[C@@H](F)CCN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C27H28ClF4N7O2/c1-3-23(40)38-8-10-39(11-9-38)25-16-12-18(28)15(24-17(27(30,31)32)4-5-22(33)35-24)13-20(16)34-26(36-25)41-14-21-19(29)6-7-37(21)2/h3-5,12-13,19,21H,1,6-11,14H2,2H3,(H2,33,35)/t19-,21+/m0/s1
InChIKeyXMBQDNQDBQKWPN-PZJWPPBQSA-N
XLogP4.20
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.01
LogP ≤ 54.20
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-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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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-[[(2R,3S)-3-fluoro-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-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146625040) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-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-[[(2R,3S)-3-fluoro-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-[[(2R,3S)-3-fluoro-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]3[C@@H](F)CCN3C)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-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XMBQDNQDBQKWPN-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H28ClF4N7O2/c1-3-23(40)38-8-10-39(11-9-38)25-16-12-18(28)15(24-17(27(30,31)32)4-5-22(33)35-24)13-20(16)34-26(36-25)41-14-21-19(29)6-7-37(21)2/h3-5,12-13,19,21H,1,6-11,14H2,2H3,(H2,33,35)/t19-,21+/m0/s1.
What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-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-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 594.01 g/mol, XLogP of 4.20, 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-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146625040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).