tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate

C26H37N9O5S — CID 118444391

About tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate

tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate (PubChem CID 118444391) has the molecular formula C26H37N9O5S and a molecular weight of 587.71 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate
• PubChem CID: 118444391
• Molecular Formula: C26H37N9O5S
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.26
• IUPAC Name: tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate
• SMILES: C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)C1)CC2
• InChI: InChI=1S/C26H37N9O5S/c1-16-15-39-8-7-34(16)24-30-21(17-9-28-23(27)29-10-17)20-5-6-35(22(20)31-24)18-11-33(12-18)41(37,38)19-13-32(14-19)25(36)40-26(2,3)4/h9-10,16,18-19H,5-8,11-15H2,1-4H3,(H2,27,28,29)/t16-/m0/s1
• InChIKey: NGWYLNHTXXXAJC-INIZCTEOSA-N
• XLogP: 0.74
• TPSA: 160.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate (CID 118444391) is tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)C1)CC2.

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

The InChIKey is NGWYLNHTXXXAJC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H37N9O5S/c1-16-15-39-8-7-34(16)24-30-21(17-9-28-23(27)29-10-17)20-5-6-35(22(20)31-24)18-11-33(12-18)41(37,38)19-13-32(14-19)25(36)40-26(2,3)4/h9-10,16,18-19H,5-8,11-15H2,1-4H3,(H2,27,28,29)/t16-/m0/s1.

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

tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 587.71 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 118444391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).