tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate

C31H34FN5O3 — CID 122534397

IUPACtert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(F)c(C4=CCc5ccccc54)n3)C2)cc1
InChIInChI=1S/C31H34FN5O3/c1-31(2,3)40-30(39)36-21-14-11-20(12-15-21)28(38)34-22-8-6-9-23(17-22)35-29-33-18-26(32)27(37-29)25-16-13-19-7-4-5-10-24(19)25/h4-5,7,10-12,14-16,18,22-23H,6,8-9,13,17H2,1-3H3,(H,34,38)(H,36,39)(H,33,35,37)/t22-,23+/m0/s1
InChIKeyCHDAPICSHHNANQ-XZOQPEGZSA-N
MW543.64 g/mol
LogP6.10
Rot. Bonds6

About tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate (PubChem CID 122534397) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
PubChem CID122534397
Molecular FormulaC31H34FN5O3
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC Nametert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(F)c(C4=CCc5ccccc54)n3)C2)cc1
InChIInChI=1S/C31H34FN5O3/c1-31(2,3)40-30(39)36-21-14-11-20(12-15-21)28(38)34-22-8-6-9-23(17-22)35-29-33-18-26(32)27(37-29)25-16-13-19-7-4-5-10-24(19)25/h4-5,7,10-12,14-16,18,22-23H,6,8-9,13,17H2,1-3H3,(H,34,38)(H,36,39)(H,33,35,37)/t22-,23+/m0/s1
InChIKeyCHDAPICSHHNANQ-XZOQPEGZSA-N
XLogP6.10
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 56.10
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-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate (CID 122534397) is tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(F)c(C4=CCc5ccccc54)n3)C2)cc1.
What is the InChIKey of tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?
The InChIKey is CHDAPICSHHNANQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-31(2,3)40-30(39)36-21-14-11-20(12-15-21)28(38)34-22-8-6-9-23(17-22)35-29-33-18-26(32)27(37-29)25-16-13-19-7-4-5-10-24(19)25/h4-5,7,10-12,14-16,18,22-23H,6,8-9,13,17H2,1-3H3,(H,34,38)(H,36,39)(H,33,35,37)/t22-,23+/m0/s1.
What are the key properties of tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate has a molecular weight of 543.64 g/mol, XLogP of 6.10, 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-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 122534397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).