tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate

C31H33ClFN5O3 — CID 122534368

IUPACtert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1
InChIInChI=1S/C31H33ClFN5O3/c1-31(2,3)41-30(40)37-21-11-8-19(9-12-21)28(39)35-22-14-20(33)15-23(16-22)36-29-34-17-26(32)27(38-29)25-13-10-18-6-4-5-7-24(18)25/h4-9,11-13,17,20,22-23H,10,14-16H2,1-3H3,(H,35,39)(H,37,40)(H,34,36,38)
InChIKeyYIROOXRMPSGSSI-UHFFFAOYSA-N
MW578.09 g/mol
LogP6.57
Rot. Bonds6

About tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate (PubChem CID 122534368) has the molecular formula C31H33ClFN5O3 and a molecular weight of 578.09 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate
PubChem CID122534368
Molecular FormulaC31H33ClFN5O3
Molecular Weight578.09 g/mol
Exact Mass577.23
IUPAC Nametert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1
InChIInChI=1S/C31H33ClFN5O3/c1-31(2,3)41-30(40)37-21-11-8-19(9-12-21)28(39)35-22-14-20(33)15-23(16-22)36-29-34-17-26(32)27(38-29)25-13-10-18-6-4-5-7-24(18)25/h4-9,11-13,17,20,22-23H,10,14-16H2,1-3H3,(H,35,39)(H,37,40)(H,34,36,38)
InChIKeyYIROOXRMPSGSSI-UHFFFAOYSA-N
XLogP6.57
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.09
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate (CID 122534368) is tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1.
What is the InChIKey of tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate?
The InChIKey is YIROOXRMPSGSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O3/c1-31(2,3)41-30(40)37-21-11-8-19(9-12-21)28(39)35-22-14-20(33)15-23(16-22)36-29-34-17-26(32)27(38-29)25-13-10-18-6-4-5-7-24(18)25/h4-9,11-13,17,20,22-23H,10,14-16H2,1-3H3,(H,35,39)(H,37,40)(H,34,36,38).
What are the key properties of tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate has a molecular weight of 578.09 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 122534368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).