(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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

C37H48N12O6 — CID 170557663

About (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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

(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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 170557663) has the molecular formula C37H48N12O6 and a molecular weight of 756.87 g/mol. Its IUPAC name is (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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.

Molecular Properties

• Compound Name: (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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
• PubChem CID: 170557663
• Molecular Formula: C37H48N12O6
• Molecular Weight: 756.87 g/mol
• Exact Mass: 756.38
• IUPAC Name: (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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
• SMILES: COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3[C@@H]2O[C@H](C(=O)N(CCCc3nn[nH]n3)C3CCN(C)CC3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1
• InChI: InChI=1S/C37H48N12O6/c1-37(2)54-30-31(35(50)48(23-11-15-46(3)16-12-23)14-7-8-28-41-44-45-42-28)53-36(32(30)55-37)49-20-25(26-13-17-47(4)43-26)29-33(39-21-40-34(29)49)38-19-22-9-10-24(51-5)18-27(22)52-6/h9-10,13,17-18,20-21,23,30-32,36H,7-8,11-12,14-16,19H2,1-6H3,(H,38,39,40)(H,41,42,44,45)/t30-,31+,32-,36-/m1/s1
• InChIKey: JIPFVYWXZCBHJW-NLVFCZGTSA-N
• XLogP: 2.95
• TPSA: 184.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.87
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?

The IUPAC name of (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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 170557663) is (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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.

What is the SMILES notation for (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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?

The canonical SMILES for (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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3[C@@H]2O[C@H](C(=O)N(CCCc3nn[nH]n3)C3CCN(C)CC3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1.

What is the InChIKey of (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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?

The InChIKey is JIPFVYWXZCBHJW-NLVFCZGTSA-N. The full InChI is InChI=1S/C37H48N12O6/c1-37(2)54-30-31(35(50)48(23-11-15-46(3)16-12-23)14-7-8-28-41-44-45-42-28)53-36(32(30)55-37)49-20-25(26-13-17-47(4)43-26)29-33(39-21-40-34(29)49)38-19-22-9-10-24(51-5)18-27(22)52-6/h9-10,13,17-18,20-21,23,30-32,36H,7-8,11-12,14-16,19H2,1-6H3,(H,38,39,40)(H,41,42,44,45)/t30-,31+,32-,36-/m1/s1.

What are the key properties of (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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?

(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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide has a molecular weight of 756.87 g/mol, XLogP of 2.95, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 170557663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).