tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate

C31H36ClF5N6O4 — CID 158794584

IUPACtert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc(C(F)(F)F)c(-c2cc3nc(OC[C@@H]4C[C@@H](OC(F)F)CN4C)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1
InChIInChI=1S/C31H36ClF5N6O4/c1-17-6-7-22(31(35,36)37)25(38-17)20-14-24-21(13-23(20)32)26(42-8-10-43(11-9-42)29(44)47-30(2,3)4)40-28(39-24)45-16-18-12-19(15-41(18)5)46-27(33)34/h6-7,13-14,18-19,27H,8-12,15-16H2,1-5H3/t18-,19+/m0/s1
InChIKeyOTNPZUWUVPNWGQ-RBUKOAKNSA-N
MW687.11 g/mol
LogP6.42
Rot. Bonds7

About tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 158794584) has the molecular formula C31H36ClF5N6O4 and a molecular weight of 687.11 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID158794584
Molecular FormulaC31H36ClF5N6O4
Molecular Weight687.11 g/mol
Exact Mass686.24
IUPAC Nametert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc(C(F)(F)F)c(-c2cc3nc(OC[C@@H]4C[C@@H](OC(F)F)CN4C)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1
InChIInChI=1S/C31H36ClF5N6O4/c1-17-6-7-22(31(35,36)37)25(38-17)20-14-24-21(13-23(20)32)26(42-8-10-43(11-9-42)29(44)47-30(2,3)4)40-28(39-24)45-16-18-12-19(15-41(18)5)46-27(33)34/h6-7,13-14,18-19,27H,8-12,15-16H2,1-5H3/t18-,19+/m0/s1
InChIKeyOTNPZUWUVPNWGQ-RBUKOAKNSA-N
XLogP6.42
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.11
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 159790554
tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
CID 146625110
tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 159069745
tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
CID 146624943
tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
CID 146625046
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
prop-2-enoyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
CID 175085382
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
tert-butyl 4-[8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155232964
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 163577214
6-[6-chloro-2-[[(1R,2S,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-4-piperazin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 146625082
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate (CID 158794584) is tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate is Cc1ccc(C(F)(F)F)c(-c2cc3nc(OC[C@@H]4C[C@@H](OC(F)F)CN4C)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.
What is the InChIKey of tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is OTNPZUWUVPNWGQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C31H36ClF5N6O4/c1-17-6-7-22(31(35,36)37)25(38-17)20-14-24-21(13-23(20)32)26(42-8-10-43(11-9-42)29(44)47-30(2,3)4)40-28(39-24)45-16-18-12-19(15-41(18)5)46-27(33)34/h6-7,13-14,18-19,27H,8-12,15-16H2,1-5H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 687.11 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-(difluoromethoxy)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158794584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).