tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C27H35N9O4 — CID 142523383

About tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 142523383) has the molecular formula C27H35N9O4 and a molecular weight of 549.64 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
• PubChem CID: 142523383
• Molecular Formula: C27H35N9O4
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.28
• IUPAC Name: tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
• SMILES: C=C(C)/N=C(\N)n1cccc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)NC4CC[C@H]4C)c3n2)c1=O
• InChI: InChI=1S/C27H35N9O4/c1-15(2)30-25(28)35-12-8-9-19(24(35)38)31-20-13-21(34(7)26(39)40-27(4,5)6)36-22(33-20)17(14-29-36)23(37)32-18-11-10-16(18)3/h8-9,12-14,16,18H,1,10-11H2,2-7H3,(H2,28,30)(H,31,33)(H,32,37)/t16-,18?/m1/s1
• InChIKey: PGAWAXMOMGAOKI-PYUWXLGESA-N
• XLogP: 3.23
• TPSA: 161.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 142523383) is tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is C=C(C)/N=C(\N)n1cccc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)NC4CC[C@H]4C)c3n2)c1=O.

What is the InChIKey of tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The InChIKey is PGAWAXMOMGAOKI-PYUWXLGESA-N. The full InChI is InChI=1S/C27H35N9O4/c1-15(2)30-25(28)35-12-8-9-19(24(35)38)31-20-13-21(34(7)26(39)40-27(4,5)6)36-22(33-20)17(14-29-36)23(37)32-18-11-10-16(18)3/h8-9,12-14,16,18H,1,10-11H2,2-7H3,(H2,28,30)(H,31,33)(H,32,37)/t16-,18?/m1/s1.

What are the key properties of tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 549.64 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 142523383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).