tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H30ClFN4O2 — CID 147221176

IUPACtert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nc(N[C@H](C)c2cccc(Cl)c2F)c2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)ccc2n1
InChIInChI=1S/C27H30ClFN4O2/c1-16(20-7-6-8-22(28)24(20)29)30-25-21-15-19(9-10-23(21)31-17(2)32-25)18-11-13-33(14-12-18)26(34)35-27(3,4)5/h6-11,15-16H,12-14H2,1-5H3,(H,30,31,32)/t16-/m1/s1
InChIKeyCHCCBJAMEJLGCR-MRXNPFEDSA-N
MW497.01 g/mol
LogP6.93
Rot. Bonds4

About tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 147221176) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID147221176
Molecular FormulaC27H30ClFN4O2
Molecular Weight497.01 g/mol
Exact Mass496.20
IUPAC Nametert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nc(N[C@H](C)c2cccc(Cl)c2F)c2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)ccc2n1
InChIInChI=1S/C27H30ClFN4O2/c1-16(20-7-6-8-22(28)24(20)29)30-25-21-15-19(9-10-23(21)31-17(2)32-25)18-11-13-33(14-12-18)26(34)35-27(3,4)5/h6-11,15-16H,12-14H2,1-5H3,(H,30,31,32)/t16-/m1/s1
InChIKeyCHCCBJAMEJLGCR-MRXNPFEDSA-N
XLogP6.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.01
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153283520
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164596208
1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159424789
tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135296943
tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175848492
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 168874765
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 164918596
tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164564415
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-[4-(2,2-dibromoethenyl)-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362502
tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate
CID 170398745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 147221176) is tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1nc(N[C@H](C)c2cccc(Cl)c2F)c2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)ccc2n1.
What is the InChIKey of tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CHCCBJAMEJLGCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c1-16(20-7-6-8-22(28)24(20)29)30-25-21-15-19(9-10-23(21)31-17(2)32-25)18-11-13-33(14-12-18)26(34)35-27(3,4)5/h6-11,15-16H,12-14H2,1-5H3,(H,30,31,32)/t16-/m1/s1.
What are the key properties of tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 497.01 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 147221176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).