4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide

C30H38F3N5O3 — CID 153029328

IUPAC4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide
SMILESCOCCN(C)C(=O)C1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1
InChIInChI=1S/C30H38F3N5O3/c1-17(21-12-22(30(31,32)33)14-23(34)13-21)35-28-25-15-24(27(41-5)16-26(25)36-18(2)37-28)19-6-8-20(9-7-19)29(39)38(3)10-11-40-4/h12-17,19-20H,6-11,34H2,1-5H3,(H,35,36,37)/t17-,19?,20?/m1/s1
InChIKeyVDMQSRPDPGVLGR-QHGAOEGBSA-N
MW573.66 g/mol
LogP6.10
Rot. Bonds9

About 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide (PubChem CID 153029328) has the molecular formula C30H38F3N5O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide
PubChem CID153029328
Molecular FormulaC30H38F3N5O3
Molecular Weight573.66 g/mol
Exact Mass573.29
IUPAC Name4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide
SMILESCOCCN(C)C(=O)C1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1
InChIInChI=1S/C30H38F3N5O3/c1-17(21-12-22(30(31,32)33)14-23(34)13-21)35-28-25-15-24(27(41-5)16-26(25)36-18(2)37-28)19-6-8-20(9-7-19)29(39)38(3)10-11-40-4/h12-17,19-20H,6-11,34H2,1-5H3,(H,35,36,37)/t17-,19?,20?/m1/s1
InChIKeyVDMQSRPDPGVLGR-QHGAOEGBSA-N
XLogP6.10
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide (CID 153029328) is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide is COCCN(C)C(=O)C1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1.
What is the InChIKey of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide?
The InChIKey is VDMQSRPDPGVLGR-QHGAOEGBSA-N. The full InChI is InChI=1S/C30H38F3N5O3/c1-17(21-12-22(30(31,32)33)14-23(34)13-21)35-28-25-15-24(27(41-5)16-26(25)36-18(2)37-28)19-6-8-20(9-7-19)29(39)38(3)10-11-40-4/h12-17,19-20H,6-11,34H2,1-5H3,(H,35,36,37)/t17-,19?,20?/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide?
4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide has a molecular weight of 573.66 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-methoxyethyl)-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 153029328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).