tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate

C29H38N8O3 — CID 90052866

About tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 90052866) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 90052866
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2ccc3cnn(C)c3c2)nc1NC1CC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H38N8O3/c1-19(36(5)28(39)40-29(2,3)4)26(38)30-15-9-7-8-10-21-17-31-27(35-25(21)33-22-13-14-22)34-23-12-11-20-18-32-37(6)24(20)16-23/h11-12,16-19,22H,7,9,13-15H2,1-6H3,(H,30,38)(H2,31,33,34,35)/t19-/m0/s1
• InChIKey: XCDJMLZACYJCPY-IBGZPJMESA-N
• XLogP: 4.18
• TPSA: 126.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 90052866) is tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2ccc3cnn(C)c3c2)nc1NC1CC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is XCDJMLZACYJCPY-IBGZPJMESA-N. The full InChI is InChI=1S/C29H38N8O3/c1-19(36(5)28(39)40-29(2,3)4)26(38)30-15-9-7-8-10-21-17-31-27(35-25(21)33-22-13-14-22)34-23-12-11-20-18-32-37(6)24(20)16-23/h11-12,16-19,22H,7,9,13-15H2,1-6H3,(H,30,38)(H2,31,33,34,35)/t19-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 546.68 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90052866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).