tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate

C24H29N9O2 — CID 131734334

IUPACtert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1cnc(C#N)c(Nc2cccc(-n3nccn3)n2)c1
InChIInChI=1S/C24H29N9O2/c1-24(2,3)35-23(34)31-18-8-5-4-7-17(18)29-16-13-19(20(14-25)26-15-16)30-21-9-6-10-22(32-21)33-27-11-12-28-33/h6,9-13,15,17-18,29H,4-5,7-8H2,1-3H3,(H,30,32)(H,31,34)/t17-,18+/m1/s1
InChIKeyPNRMBIZTZHSFTJ-MSOLQXFVSA-N
MW475.56 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 131734334) has the molecular formula C24H29N9O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate
PubChem CID131734334
Molecular FormulaC24H29N9O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Nametert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1cnc(C#N)c(Nc2cccc(-n3nccn3)n2)c1
InChIInChI=1S/C24H29N9O2/c1-24(2,3)35-23(34)31-18-8-5-4-7-17(18)29-16-13-19(20(14-25)26-15-16)30-21-9-6-10-22(32-21)33-27-11-12-28-33/h6,9-13,15,17-18,29H,4-5,7-8H2,1-3H3,(H,30,32)(H,31,34)/t17-,18+/m1/s1
InChIKeyPNRMBIZTZHSFTJ-MSOLQXFVSA-N
XLogP3.92
TPSA142.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate (CID 131734334) is tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1cnc(C#N)c(Nc2cccc(-n3nccn3)n2)c1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate?
The InChIKey is PNRMBIZTZHSFTJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H29N9O2/c1-24(2,3)35-23(34)31-18-8-5-4-7-17(18)29-16-13-19(20(14-25)26-15-16)30-21-9-6-10-22(32-21)33-27-11-12-28-33/h6,9-13,15,17-18,29H,4-5,7-8H2,1-3H3,(H,30,32)(H,31,34)/t17-,18+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 475.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[6-cyano-5-[[6-(triazol-2-yl)-2-pyridinyl]amino]-3-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 131734334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).