1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C22H20ClF3N6O — CID 146624813

IUPAC1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C22H20ClF3N6O/c1-3-19(33)31-6-7-32(12(2)10-31)21-14-8-16(23)13(9-17(14)28-11-29-21)20-15(22(24,25)26)4-5-18(27)30-20/h3-5,8-9,11-12H,1,6-7,10H2,2H3,(H2,27,30)/t12-/m0/s1
InChIKeyAUBGMZZHFDSCGO-LBPRGKRZSA-N
MW476.89 g/mol
LogP4.17
Rot. Bonds3

About 1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146624813) has the molecular formula C22H20ClF3N6O and a molecular weight of 476.89 g/mol. Its IUPAC name is 1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146624813
Molecular FormulaC22H20ClF3N6O
Molecular Weight476.89 g/mol
Exact Mass476.13
IUPAC Name1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C22H20ClF3N6O/c1-3-19(33)31-6-7-32(12(2)10-31)21-14-8-16(23)13(9-17(14)28-11-29-21)20-15(22(24,25)26)4-5-18(27)30-20/h3-5,8-9,11-12H,1,6-7,10H2,2H3,(H2,27,30)/t12-/m0/s1
InChIKeyAUBGMZZHFDSCGO-LBPRGKRZSA-N
XLogP4.17
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146624813) is 1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is AUBGMZZHFDSCGO-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20ClF3N6O/c1-3-19(33)31-6-7-32(12(2)10-31)21-14-8-16(23)13(9-17(14)28-11-29-21)20-15(22(24,25)26)4-5-18(27)30-20/h3-5,8-9,11-12H,1,6-7,10H2,2H3,(H2,27,30)/t12-/m0/s1.
What are the key properties of 1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 476.89 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).