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

C33H42ClF3N6O5 — CID 159790554

IUPACtert-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
SMILESCOCCN1C[C@H](OC)C[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(C)ccc3C(F)(F)F)cc2n1
InChIInChI=1S/C33H42ClF3N6O5/c1-20-7-8-25(33(35,36)37)28(38-20)23-17-27-24(16-26(23)34)29(41-9-11-42(12-10-41)31(44)48-32(2,3)4)40-30(39-27)47-19-21-15-22(46-6)18-43(21)13-14-45-5/h7-8,16-17,21-22H,9-15,18-19H2,1-6H3/t21-,22+/m0/s1
InChIKeyVNLHGXCXWBOCHX-FCHUYYIVSA-N
MW695.18 g/mol
LogP5.84
Rot. Bonds9

About 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

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 (PubChem CID 159790554) has the molecular formula C33H42ClF3N6O5 and a molecular weight of 695.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159790554
Molecular FormulaC33H42ClF3N6O5
Molecular Weight695.18 g/mol
Exact Mass694.29
IUPAC Nametert-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
SMILESCOCCN1C[C@H](OC)C[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(C)ccc3C(F)(F)F)cc2n1
InChIInChI=1S/C33H42ClF3N6O5/c1-20-7-8-25(33(35,36)37)28(38-20)23-17-27-24(16-26(23)34)29(41-9-11-42(12-10-41)31(44)48-32(2,3)4)40-30(39-27)47-19-21-15-22(46-6)18-43(21)13-14-45-5/h7-8,16-17,21-22H,9-15,18-19H2,1-6H3/t21-,22+/m0/s1
InChIKeyVNLHGXCXWBOCHX-FCHUYYIVSA-N
XLogP5.84
TPSA102.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.18
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[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
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-ethoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
CID 146625110
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
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
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
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-methoxy-1-(2-methoxyethyl)pyrrolidin-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-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate (CID 159790554) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1C[C@H](OC)C[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(C)ccc3C(F)(F)F)cc2n1.
What is the InChIKey of 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?
The InChIKey is VNLHGXCXWBOCHX-FCHUYYIVSA-N. The full InChI is InChI=1S/C33H42ClF3N6O5/c1-20-7-8-25(33(35,36)37)28(38-20)23-17-27-24(16-26(23)34)29(41-9-11-42(12-10-41)31(44)48-32(2,3)4)40-30(39-27)47-19-21-15-22(46-6)18-43(21)13-14-45-5/h7-8,16-17,21-22H,9-15,18-19H2,1-6H3/t21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 695.18 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159790554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).