tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate

C28H39N9O4 — CID 118436470

About tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate

tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate (PubChem CID 118436470) has the molecular formula C28H39N9O4 and a molecular weight of 565.68 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate
• PubChem CID: 118436470
• Molecular Formula: C28H39N9O4
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.31
• IUPAC Name: tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC1C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
• InChI: InChI=1S/C28H39N9O4/c1-27(2,3)41-26(39)36-8-6-20(36)23(38)35-10-7-28(4,17-35)37-9-5-19-21(18-15-30-24(29)31-16-18)32-25(33-22(19)37)34-11-13-40-14-12-34/h15-16,20H,5-14,17H2,1-4H3,(H2,29,30,31)/t20?,28-/m0/s1
• InChIKey: YMVKEXVLVHPTAH-GPIXMLASSA-N
• XLogP: 1.72
• TPSA: 143.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate (CID 118436470) is tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.

What is the InChIKey of tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate?

The InChIKey is YMVKEXVLVHPTAH-GPIXMLASSA-N. The full InChI is InChI=1S/C28H39N9O4/c1-27(2,3)41-26(39)36-8-6-20(36)23(38)35-10-7-28(4,17-35)37-9-5-19-21(18-15-30-24(29)31-16-18)32-25(33-22(19)37)34-11-13-40-14-12-34/h15-16,20H,5-14,17H2,1-4H3,(H2,29,30,31)/t20?,28-/m0/s1.

What are the key properties of tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate?

tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 565.68 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 118436470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).