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

C26H32N8O3 — CID 59199557

IUPACtert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3cncnc3)c2)n1
InChIInChI=1S/C26H32N8O3/c1-26(2,3)37-25(36)33-21-10-5-4-9-20(21)32-24-30-14-19(22(27)35)23(34-24)31-18-8-6-7-16(11-18)17-12-28-15-29-13-17/h6-8,11-15,20-21H,4-5,9-10H2,1-3H3,(H2,27,35)(H,33,36)(H2,30,31,32,34)/t20-,21+/m1/s1
InChIKeyNTMLIAOHIWSCLZ-RTWAWAEBSA-N
MW504.60 g/mol
LogP4.02
Rot. Bonds7

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

tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 59199557) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID59199557
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3cncnc3)c2)n1
InChIInChI=1S/C26H32N8O3/c1-26(2,3)37-25(36)33-21-10-5-4-9-20(21)32-24-30-14-19(22(27)35)23(34-24)31-18-8-6-7-16(11-18)17-12-28-15-29-13-17/h6-8,11-15,20-21H,4-5,9-10H2,1-3H3,(H2,27,35)(H,33,36)(H2,30,31,32,34)/t20-,21+/m1/s1
InChIKeyNTMLIAOHIWSCLZ-RTWAWAEBSA-N
XLogP4.02
TPSA157.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 59199557) is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3cncnc3)c2)n1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is NTMLIAOHIWSCLZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-26(2,3)37-25(36)33-21-10-5-4-9-20(21)32-24-30-14-19(22(27)35)23(34-24)31-18-8-6-7-16(11-18)17-12-28-15-29-13-17/h6-8,11-15,20-21H,4-5,9-10H2,1-3H3,(H2,27,35)(H,33,36)(H2,30,31,32,34)/t20-,21+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 504.60 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-pyrimidin-5-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 59199557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).