tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate

C31H39ClN6O6 — CID 153053645

About tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate

tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate (PubChem CID 153053645) has the molecular formula C31H39ClN6O6 and a molecular weight of 627.14 g/mol. Its IUPAC name is tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate
• PubChem CID: 153053645
• Molecular Formula: C31H39ClN6O6
• Molecular Weight: 627.14 g/mol
• Exact Mass: 626.26
• IUPAC Name: tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate
• SMILES: CC(NC(=O)c1c(CC(=O)OC(C)(C)C)nn2cccnc12)c1cc(Cl)c2cn[nH]c2c1OCCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H39ClN6O6/c1-18(35-29(41)25-22(16-24(40)44-31(5,6)7)37-38-13-10-12-33-28(25)38)19-15-21(32)20-17-34-36-26(20)27(19)42-14-9-8-11-23(39)43-30(2,3)4/h10,12-13,15,17-18H,8-9,11,14,16H2,1-7H3,(H,34,36)(H,35,41)
• InChIKey: VIBATBZBZHHHLH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 149.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.14
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
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 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate?

The IUPAC name of tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate (CID 153053645) is tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate.

What is the SMILES notation for tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate?

The canonical SMILES for tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate is CC(NC(=O)c1c(CC(=O)OC(C)(C)C)nn2cccnc12)c1cc(Cl)c2cn[nH]c2c1OCCCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate?

The InChIKey is VIBATBZBZHHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O6/c1-18(35-29(41)25-22(16-24(40)44-31(5,6)7)37-38-13-10-12-33-28(25)38)19-15-21(32)20-17-34-36-26(20)27(19)42-14-9-8-11-23(39)43-30(2,3)4/h10,12-13,15,17-18H,8-9,11,14,16H2,1-7H3,(H,34,36)(H,35,41).

What are the key properties of tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate?

tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate has a molecular weight of 627.14 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate is sourced from PubChem (CID 153053645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).