1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide

C31H35F2N7O4S2 — CID 90368935

About 1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide

1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide (PubChem CID 90368935) has the molecular formula C31H35F2N7O4S2 and a molecular weight of 671.80 g/mol. Its IUPAC name is 1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: 1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide
• PubChem CID: 90368935
• Molecular Formula: C31H35F2N7O4S2
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.22
• IUPAC Name: 1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide
• SMILES: CNS(=O)(=O)C[C@H]1C[C@@H](Nc2nc(NCc3c(F)cccc3F)nc(C)c2-c2nc3c(C4CC4)nccc3s2)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C31H35F2N7O4S2/c1-15-23(29-39-25-22(45-29)10-11-35-24(25)16-8-9-16)28(40-30(37-15)36-13-18-19(32)6-5-7-20(18)33)38-21-12-17(14-46(41,42)34-4)26-27(21)44-31(2,3)43-26/h5-7,10-11,16-17,21,26-27,34H,8-9,12-14H2,1-4H3,(H2,36,37,38,40)/t17-,21-,26-,27+/m1/s1
• InChIKey: GMKKXQLABQRVKK-GUXWDLTFSA-N
• XLogP: 5.09
• TPSA: 140.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide?

The IUPAC name of 1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide (CID 90368935) is 1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for 1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide?

The canonical SMILES for 1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide is CNS(=O)(=O)C[C@H]1C[C@@H](Nc2nc(NCc3c(F)cccc3F)nc(C)c2-c2nc3c(C4CC4)nccc3s2)[C@@H]2OC(C)(C)O[C@H]12.

What is the InChIKey of 1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide?

The InChIKey is GMKKXQLABQRVKK-GUXWDLTFSA-N. The full InChI is InChI=1S/C31H35F2N7O4S2/c1-15-23(29-39-25-22(45-29)10-11-35-24(25)16-8-9-16)28(40-30(37-15)36-13-18-19(32)6-5-7-20(18)33)38-21-12-17(14-46(41,42)34-4)26-27(21)44-31(2,3)43-26/h5-7,10-11,16-17,21,26-27,34H,8-9,12-14H2,1-4H3,(H2,36,37,38,40)/t17-,21-,26-,27+/m1/s1.

What are the key properties of 1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide?

1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide has a molecular weight of 671.80 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,4R,6S,6aR)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90368935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).