1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C24H24ClF3N6O — CID 146625161

IUPAC1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C24H24ClF3N6O/c1-5-20(35)33-9-13(3)34(14(4)10-33)23-16-7-17(25)15(8-18(16)30-11-31-23)22-21(24(26,27)28)12(2)6-19(29)32-22/h5-8,11,13-14H,1,9-10H2,2-4H3,(H2,29,32)/t13-,14-/m0/s1
InChIKeyCMFNIZKXSOLABA-KBPBESRZSA-N
MW504.94 g/mol
LogP4.87
Rot. Bonds3

About 1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146625161) has the molecular formula C24H24ClF3N6O and a molecular weight of 504.94 g/mol. Its IUPAC name is 1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146625161
Molecular FormulaC24H24ClF3N6O
Molecular Weight504.94 g/mol
Exact Mass504.17
IUPAC Name1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C24H24ClF3N6O/c1-5-20(35)33-9-13(3)34(14(4)10-33)23-16-7-17(25)15(8-18(16)30-11-31-23)22-21(24(26,27)28)12(2)6-19(29)32-22/h5-8,11,13-14H,1,9-10H2,2-4H3,(H2,29,32)/t13-,14-/m0/s1
InChIKeyCMFNIZKXSOLABA-KBPBESRZSA-N
XLogP4.87
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.94
LogP ≤ 54.87
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,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 146625161) is 1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is CMFNIZKXSOLABA-KBPBESRZSA-N. The full InChI is InChI=1S/C24H24ClF3N6O/c1-5-20(35)33-9-13(3)34(14(4)10-33)23-16-7-17(25)15(8-18(16)30-11-31-23)22-21(24(26,27)28)12(2)6-19(29)32-22/h5-8,11,13-14H,1,9-10H2,2-4H3,(H2,29,32)/t13-,14-/m0/s1.
What are the key properties of 1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 504.94 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146625161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).