tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate

C29H34ClN5O3 — CID 73296872

IUPACtert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C29H34ClN5O3/c1-18(33-27(37)38-28(2,3)4)19-9-12-21(13-10-19)34-26-32-17-23(30)24(35-26)14-11-20-7-5-6-8-22(20)29(15-16-29)25(31)36/h5-10,12-13,17-18H,11,14-16H2,1-4H3,(H2,31,36)(H,33,37)(H,32,34,35)
InChIKeyYOOZCWNOLYRGFW-UHFFFAOYSA-N
MW536.08 g/mol
LogP5.76
Rot. Bonds9

About tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate

tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate (PubChem CID 73296872) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate
PubChem CID73296872
Molecular FormulaC29H34ClN5O3
Molecular Weight536.08 g/mol
Exact Mass535.24
IUPAC Nametert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C29H34ClN5O3/c1-18(33-27(37)38-28(2,3)4)19-9-12-21(13-10-19)34-26-32-17-23(30)24(35-26)14-11-20-7-5-6-8-22(20)29(15-16-29)25(31)36/h5-10,12-13,17-18H,11,14-16H2,1-4H3,(H2,31,36)(H,33,37)(H,32,34,35)
InChIKeyYOOZCWNOLYRGFW-UHFFFAOYSA-N
XLogP5.76
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate with MolForge

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Related Compounds

2-(2-(2-(5-Chloro-2-(pyrimidin-5-ylamino)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73294781
1-(2-(2-(2-((4-(1-Aminoethyl)phenyl)amino)-5-methylpyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73294946
1-(2-(2-(2-(4-(1-Acetamidoethyl)phenylamino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73295631
tert-Butyl 1-(4-(4-(2-(1-carbamoylcyclopropyl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-ylamino)phenyl)ethylcarbamate
CID 73295800
1-(2-(2-(5-Chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296429
1-(2-(2-(5-Chloro-2-((4-(1-methylpiperidin-4-yl)phenyl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296430
1-(2-(2-(5-Chloro-2-(pyrimidin-5-ylamino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296574
1-(2-(2-(5-Chloro-2-((6-(piperidin-4-yl)pyridin-3-yl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296711
1-(2-(2-(5-Chloro-2-(phenylamino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296871
1-(2-(2-(2-((6-(1-Aminoethyl)pyridin-3-yl)amino)-5-chloropyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73297045
1-(2-(2-(5-Chloro-2-((4-(piperidin-4-yl)phenyl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 86712297
1-(2-(2-(2-((4-(1-Aminoethyl)phenyl)amino)-5-chloropyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 86712303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate (CID 73296872) is tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
The InChIKey is YOOZCWNOLYRGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-18(33-27(37)38-28(2,3)4)19-9-12-21(13-10-19)34-26-32-17-23(30)24(35-26)14-11-20-7-5-6-8-22(20)29(15-16-29)25(31)36/h5-10,12-13,17-18H,11,14-16H2,1-4H3,(H2,31,36)(H,33,37)(H,32,34,35).
What are the key properties of tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate has a molecular weight of 536.08 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-chloropyrimidin-2-yl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 73296872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).