tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate

C23H38N6O4 — CID 118373031

IUPACtert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C23H38N6O4/c1-23(2,3)33-22(32)29(4)16-10-8-14(9-11-16)27-21-25-13-18(19(24)31)20(28-21)26-15-6-5-7-17(30)12-15/h13-17,30H,5-12H2,1-4H3,(H2,24,31)(H2,25,26,27,28)/t14?,15-,16?,17+/m1/s1
InChIKeyPKSNSKKNUPQEFZ-MYBQVCMBSA-N
MW462.60 g/mol
LogP2.88
Rot. Bonds6

About tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 118373031) has the molecular formula C23H38N6O4 and a molecular weight of 462.60 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID118373031
Molecular FormulaC23H38N6O4
Molecular Weight462.60 g/mol
Exact Mass462.30
IUPAC Nametert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C23H38N6O4/c1-23(2,3)33-22(32)29(4)16-10-8-14(9-11-16)27-21-25-13-18(19(24)31)20(28-21)26-15-6-5-7-17(30)12-15/h13-17,30H,5-12H2,1-4H3,(H2,24,31)(H2,25,26,27,28)/t14?,15-,16?,17+/m1/s1
InChIKeyPKSNSKKNUPQEFZ-MYBQVCMBSA-N
XLogP2.88
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate (CID 118373031) is tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1.
What is the InChIKey of tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is PKSNSKKNUPQEFZ-MYBQVCMBSA-N. The full InChI is InChI=1S/C23H38N6O4/c1-23(2,3)33-22(32)29(4)16-10-8-14(9-11-16)27-21-25-13-18(19(24)31)20(28-21)26-15-6-5-7-17(30)12-15/h13-17,30H,5-12H2,1-4H3,(H2,24,31)(H2,25,26,27,28)/t14?,15-,16?,17+/m1/s1.
What are the key properties of tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 462.60 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 118373031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).