tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate

C24H31N9O4 — CID 123343933

About tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate

tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate (PubChem CID 123343933) has the molecular formula C24H31N9O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate
• PubChem CID: 123343933
• Molecular Formula: C24H31N9O4
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.25
• IUPAC Name: tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1C(O)CCCC1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
• InChI: InChI=1S/C24H31N9O4/c1-24(2,3)37-23(36)31-19-17(8-5-9-18(19)34)30-22-26-13-16(20(25)35)21(32-22)29-14-6-4-7-15(12-14)33-27-10-11-28-33/h4,6-7,10-13,17-19,34H,5,8-9H2,1-3H3,(H2,25,35)(H,31,36)(H2,26,29,30,32)
• InChIKey: CEMLXCYFJPJBKX-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 182.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate (CID 123343933) is tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate is CC(C)(C)OC(=O)NC1C(O)CCCC1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.

What is the InChIKey of tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate?

The InChIKey is CEMLXCYFJPJBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9O4/c1-24(2,3)37-23(36)31-19-17(8-5-9-18(19)34)30-22-26-13-16(20(25)35)21(32-22)29-14-6-4-7-15(12-14)33-27-10-11-28-33/h4,6-7,10-13,17-19,34H,5,8-9H2,1-3H3,(H2,25,35)(H,31,36)(H2,26,29,30,32).

What are the key properties of tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate?

tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate has a molecular weight of 509.57 g/mol, XLogP of 2.12, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 123343933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).