tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate

C25H28Cl2N8O3 — CID 129099678

About tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 129099678) has the molecular formula C25H28Cl2N8O3 and a molecular weight of 559.46 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate
• PubChem CID: 129099678
• Molecular Formula: C25H28Cl2N8O3
• Molecular Weight: 559.46 g/mol
• Exact Mass: 558.17
• IUPAC Name: tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate
• SMILES: CC(C)c1c(NC(=O)Nc2ccc(-n3cc(CNC(=O)OC(C)(C)C)cn3)c(Cl)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C25H28Cl2N8O3/c1-14(2)22-18(12-28-21-9-20(27)33-35(21)22)32-23(36)31-16-6-7-19(17(26)8-16)34-13-15(11-30-34)10-29-24(37)38-25(3,4)5/h6-9,11-14H,10H2,1-5H3,(H,29,37)(H2,31,32,36)
• InChIKey: IBHMTOFFVPMQSR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 127.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate (CID 129099678) is tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate is CC(C)c1c(NC(=O)Nc2ccc(-n3cc(CNC(=O)OC(C)(C)C)cn3)c(Cl)c2)cnc2cc(Cl)nn12.

What is the InChIKey of tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate?

The InChIKey is IBHMTOFFVPMQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N8O3/c1-14(2)22-18(12-28-21-9-20(27)33-35(21)22)32-23(36)31-16-6-7-19(17(26)8-16)34-13-15(11-30-34)10-29-24(37)38-25(3,4)5/h6-9,11-14H,10H2,1-5H3,(H,29,37)(H2,31,32,36).

What are the key properties of tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate?

tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 559.46 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[2-chloro-4-[(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]phenyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 129099678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).