4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid

C37H49N9O8 — CID 174211853

About 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid

4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid (PubChem CID 174211853) has the molecular formula C37H49N9O8 and a molecular weight of 747.85 g/mol. Its IUPAC name is 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid
• PubChem CID: 174211853
• Molecular Formula: C37H49N9O8
• Molecular Weight: 747.85 g/mol
• Exact Mass: 747.37
• IUPAC Name: 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid
• SMILES: COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3[C@@H]2O[C@H](C(=O)N(CCC(N)C(=O)O)C3CCN(C)CC3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1
• InChI: InChI=1S/C37H49N9O8/c1-37(2)53-29-30(34(47)45(16-11-25(38)36(48)49)22-9-13-43(3)14-10-22)52-35(31(29)54-37)46-19-24(26-12-15-44(4)42-26)28-32(40-20-41-33(28)46)39-18-21-7-8-23(50-5)17-27(21)51-6/h7-8,12,15,17,19-20,22,25,29-31,35H,9-11,13-14,16,18,38H2,1-6H3,(H,48,49)(H,39,40,41)/t25?,29-,30+,31-,35-/m1/s1
• InChIKey: UUOOLLFZDKNOAN-YRVKEKDRSA-N
• XLogP: 2.60
• TPSA: 193.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.85
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid?

The IUPAC name of 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid (CID 174211853) is 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid.

What is the SMILES notation for 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid?

The canonical SMILES for 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid is COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3[C@@H]2O[C@H](C(=O)N(CCC(N)C(=O)O)C3CCN(C)CC3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1.

What is the InChIKey of 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid?

The InChIKey is UUOOLLFZDKNOAN-YRVKEKDRSA-N. The full InChI is InChI=1S/C37H49N9O8/c1-37(2)53-29-30(34(47)45(16-11-25(38)36(48)49)22-9-13-43(3)14-10-22)52-35(31(29)54-37)46-19-24(26-12-15-44(4)42-26)28-32(40-20-41-33(28)46)39-18-21-7-8-23(50-5)17-27(21)51-6/h7-8,12,15,17,19-20,22,25,29-31,35H,9-11,13-14,16,18,38H2,1-6H3,(H,48,49)(H,39,40,41)/t25?,29-,30+,31-,35-/m1/s1.

What are the key properties of 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid?

4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid has a molecular weight of 747.85 g/mol, XLogP of 2.60, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid is sourced from PubChem (CID 174211853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).