tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C31H39ClF3N7O3 — CID 175085391

IUPACtert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc(N)nc(-c2cc3nc(OCC4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)CC4C)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C31H39ClF3N7O3/c1-17-12-24(36)38-26(25(17)31(33,34)35)20-14-23-21(13-22(20)32)27(39-28(37-23)44-16-19-8-7-9-40(19)6)42-11-10-41(15-18(42)2)29(43)45-30(3,4)5/h12-14,18-19H,7-11,15-16H2,1-6H3,(H2,36,38)
InChIKeyYRXIUWFTJNIWJF-UHFFFAOYSA-N
MW650.15 g/mol
LogP6.17
Rot. Bonds5

About tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 175085391) has the molecular formula C31H39ClF3N7O3 and a molecular weight of 650.15 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID175085391
Molecular FormulaC31H39ClF3N7O3
Molecular Weight650.15 g/mol
Exact Mass649.28
IUPAC Nametert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc(N)nc(-c2cc3nc(OCC4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)CC4C)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C31H39ClF3N7O3/c1-17-12-24(36)38-26(25(17)31(33,34)35)20-14-23-21(13-22(20)32)27(39-28(37-23)44-16-19-8-7-9-40(19)6)42-11-10-41(15-18(42)2)29(43)45-30(3,4)5/h12-14,18-19H,7-11,15-16H2,1-6H3,(H2,36,38)
InChIKeyYRXIUWFTJNIWJF-UHFFFAOYSA-N
XLogP6.17
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.15
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 146625059
1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-chloropropan-1-one
CID 164704988
2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile
CID 176946897
ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate
CID 167526406
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 177366437
1-[4-[6-chloro-7-[6-ethyl-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 159167438
(5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one
CID 146652056
tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175090533
tert-butyl 4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 174240967
1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 167069562
tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167526294
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylazetidin-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)-1-methylazetidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 158578594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 175085391) is tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1cc(N)nc(-c2cc3nc(OCC4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)CC4C)c3cc2Cl)c1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is YRXIUWFTJNIWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClF3N7O3/c1-17-12-24(36)38-26(25(17)31(33,34)35)20-14-23-21(13-22(20)32)27(39-28(37-23)44-16-19-8-7-9-40(19)6)42-11-10-41(15-18(42)2)29(43)45-30(3,4)5/h12-14,18-19H,7-11,15-16H2,1-6H3,(H2,36,38).
What are the key properties of tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 650.15 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175085391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).