tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate

C23H30N8O3 — CID 167154891

About tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167154891) has the molecular formula C23H30N8O3 and a molecular weight of 466.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 167154891
• Molecular Formula: C23H30N8O3
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.24
• IUPAC Name: tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: C#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C23H30N8O3/c1-5-8-24-20(32)17-14-18(26-19-13-16(28-29-19)15-6-7-15)27-21(25-17)30-9-11-31(12-10-30)22(33)34-23(2,3)4/h1,13-15H,6-12H2,2-4H3,(H,24,32)(H2,25,26,27,28,29)
• InChIKey: MNZKOPSCFGJASL-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167154891) is tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate is C#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is MNZKOPSCFGJASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O3/c1-5-8-24-20(32)17-14-18(26-19-13-16(28-29-19)15-6-7-15)27-21(25-17)30-9-11-31(12-10-30)22(33)34-23(2,3)4/h1,13-15H,6-12H2,2-4H3,(H,24,32)(H2,25,26,27,28,29).

What are the key properties of tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 466.55 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167154891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).