tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate

C32H38N6O3 — CID 86624986

IUPACtert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c(C#N)c2)CC1
InChIInChI=1S/C32H38N6O3/c1-22(2)38-16-14-37(15-17-38)21-23-18-26(19-33)29(34-20-23)24-10-12-25(13-11-24)30(39)35-27-8-6-7-9-28(27)36-31(40)41-32(3,4)5/h6-13,18,20,22H,14-17,21H2,1-5H3,(H,35,39)(H,36,40)
InChIKeySXINLKFKZYCYLN-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.75
Rot. Bonds7

About tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate (PubChem CID 86624986) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate
PubChem CID86624986
Molecular FormulaC32H38N6O3
Molecular Weight554.70 g/mol
Exact Mass554.30
IUPAC Nametert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c(C#N)c2)CC1
InChIInChI=1S/C32H38N6O3/c1-22(2)38-16-14-37(15-17-38)21-23-18-26(19-33)29(34-20-23)24-10-12-25(13-11-24)30(39)35-27-8-6-7-9-28(27)36-31(40)41-32(3,4)5/h6-13,18,20,22H,14-17,21H2,1-5H3,(H,35,39)(H,36,40)
InChIKeySXINLKFKZYCYLN-UHFFFAOYSA-N
XLogP5.75
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

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CID 11583810
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CID 158182406
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide
CID 67269461
N-(2-aminophenyl)-4-[3-chloro-5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]benzamide
CID 11495172
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate
CID 123928269
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CID 59830880
tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate
CID 143559636
tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate
CID 58001092
tert-butyl N-[2-[[4-(1-hydroxypropyl)benzoyl]amino]phenyl]carbamate
CID 20786184
tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate (CID 86624986) is tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate is CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c(C#N)c2)CC1.
What is the InChIKey of tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is SXINLKFKZYCYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-22(2)38-16-14-37(15-17-38)21-23-18-26(19-33)29(34-20-23)24-10-12-25(13-11-24)30(39)35-27-8-6-7-9-28(27)36-31(40)41-32(3,4)5/h6-13,18,20,22H,14-17,21H2,1-5H3,(H,35,39)(H,36,40).
What are the key properties of tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 554.70 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86624986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).