tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate

C28H35N7O4 — CID 168978554

About tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 168978554) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 168978554
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: COCOc1c(-c2ncc3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)cnc3n2)cc2cn(C)nc2c1C
• InChI: InChI=1S/C28H35N7O4/c1-17-23-19(14-33(5)32-23)11-22(24(17)38-16-37-7)26-29-12-18-10-21(13-30-25(18)31-26)35-9-8-20(15-35)34(6)27(36)39-28(2,3)4/h10-14,20H,8-9,15-16H2,1-7H3/t20-/m1/s1
• InChIKey: YYZIRHFDPLSCHH-HXUWFJFHSA-N
• XLogP: 4.32
• TPSA: 107.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 168978554) is tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate is COCOc1c(-c2ncc3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)cnc3n2)cc2cn(C)nc2c1C.

What is the InChIKey of tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is YYZIRHFDPLSCHH-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-17-23-19(14-33(5)32-23)11-22(24(17)38-16-37-7)26-29-12-18-10-21(13-30-25(18)31-26)35-9-8-20(15-35)34(6)27(36)39-28(2,3)4/h10-14,20H,8-9,15-16H2,1-7H3/t20-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate?

tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 533.63 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 168978554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).