tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate

C22H24N6O2S — CID 123324102

About tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate

tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate (PubChem CID 123324102) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate
• PubChem CID: 123324102
• Molecular Formula: C22H24N6O2S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.17
• IUPAC Name: tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate
• SMILES: C#Cc1cnc(-c2ccc(N(C)C(=O)OC(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C22H24N6O2S/c1-6-13-12-23-20(25-19(13)24-17-11-15(26-27-17)14-7-8-14)16-9-10-18(31-16)28(5)21(29)30-22(2,3)4/h1,9-12,14H,7-8H2,2-5H3,(H2,23,24,25,26,27)
• InChIKey: FVMPXDXJQBRCOF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate (CID 123324102) is tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate is C#Cc1cnc(-c2ccc(N(C)C(=O)OC(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate?

The InChIKey is FVMPXDXJQBRCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-6-13-12-23-20(25-19(13)24-17-11-15(26-27-17)14-7-8-14)16-9-10-18(31-16)28(5)21(29)30-22(2,3)4/h1,9-12,14H,7-8H2,2-5H3,(H2,23,24,25,26,27).

What are the key properties of tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate?

tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate has a molecular weight of 436.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123324102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).