tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate

C27H36N10O3 — CID 155589726

About tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 155589726) has the molecular formula C27H36N10O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 155589726
• Molecular Formula: C27H36N10O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.30
• IUPAC Name: tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: Cc1cc(Nc2cc(NCCNC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc(Nc3ccc(CC#N)cc3)n2)n[nH]1
• InChI: InChI=1S/C27H36N10O3/c1-17-15-23(36-35-17)32-22-16-21(33-25(34-22)31-20-9-7-19(8-10-20)11-12-28)29-13-14-30-24(38)18(2)37(6)26(39)40-27(3,4)5/h7-10,15-16,18H,11,13-14H2,1-6H3,(H,30,38)(H4,29,31,32,33,34,35,36)
• InChIKey: NWEMSCVJHKFDOG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 172.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 155589726) is tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate is Cc1cc(Nc2cc(NCCNC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc(Nc3ccc(CC#N)cc3)n2)n[nH]1.

What is the InChIKey of tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is NWEMSCVJHKFDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N10O3/c1-17-15-23(36-35-17)32-22-16-21(33-25(34-22)31-20-9-7-19(8-10-20)11-12-28)29-13-14-30-24(38)18(2)37(6)26(39)40-27(3,4)5/h7-10,15-16,18H,11,13-14H2,1-6H3,(H,30,38)(H4,29,31,32,33,34,35,36).

What are the key properties of tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 548.65 g/mol, XLogP of 3.84, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155589726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).