tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate

C31H32ClN7O3 — CID 71498353

IUPACtert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(NCCNC(=O)OC(C)(C)C)cc2)cc1C(N)=O
InChIInChI=1S/C31H32ClN7O3/c1-18-5-10-21(32)15-23(18)27-24(28(33)40)16-25(38-27)26-20(17-37-29(34)39-26)9-6-19-7-11-22(12-8-19)35-13-14-36-30(41)42-31(2,3)4/h5,7-8,10-12,15-17,35,38H,13-14H2,1-4H3,(H2,33,40)(H,36,41)(H2,34,37,39)
InChIKeyKIHMCBUAJIJJFJ-UHFFFAOYSA-N
MW586.10 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate

tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate (PubChem CID 71498353) has the molecular formula C31H32ClN7O3 and a molecular weight of 586.10 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate
PubChem CID71498353
Molecular FormulaC31H32ClN7O3
Molecular Weight586.10 g/mol
Exact Mass585.23
IUPAC Nametert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(NCCNC(=O)OC(C)(C)C)cc2)cc1C(N)=O
InChIInChI=1S/C31H32ClN7O3/c1-18-5-10-21(32)15-23(18)27-24(28(33)40)16-25(38-27)26-20(17-37-29(34)39-26)9-6-19-7-11-22(12-8-19)35-13-14-36-30(41)42-31(2,3)4/h5,7-8,10-12,15-17,35,38H,13-14H2,1-4H3,(H2,33,40)(H,36,41)(H2,34,37,39)
InChIKeyKIHMCBUAJIJJFJ-UHFFFAOYSA-N
XLogP5.12
TPSA161.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.10
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
CID 71498571
2-(5-chloro-2-methylphenyl)-5-[2-methyl-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
CID 90271301
5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
CID 71243782
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-fluoroethyl)-1H-pyrrole-3-carboxamide
CID 66571200
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 22142847
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate
CID 67198645
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate (CID 71498353) is tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate is Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(NCCNC(=O)OC(C)(C)C)cc2)cc1C(N)=O.
What is the InChIKey of tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate?
The InChIKey is KIHMCBUAJIJJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O3/c1-18-5-10-21(32)15-23(18)27-24(28(33)40)16-25(38-27)26-20(17-37-29(34)39-26)9-6-19-7-11-22(12-8-19)35-13-14-36-30(41)42-31(2,3)4/h5,7-8,10-12,15-17,35,38H,13-14H2,1-4H3,(H2,33,40)(H,36,41)(H2,34,37,39).
What are the key properties of tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate?
tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate has a molecular weight of 586.10 g/mol, XLogP of 5.12, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-[2-amino-4-[4-carbamoyl-5-(5-chloro-2-methylphenyl)-1H-pyrrol-2-yl]pyrimidin-5-yl]ethynyl]anilino]ethyl]carbamate is sourced from PubChem (CID 71498353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).