N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide

C25H33F2N5O5S2 — CID 89441866

IUPACN-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide
SMILESCCCSc1nc(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)c(N)c(N([C@@H]2C[C@H]2c2ccc(F)c(F)c2)S(C)(=O)=O)n1
InChIInChI=1S/C25H33F2N5O5S2/c1-5-8-38-24-30-22(29-16-11-18(33)21-20(16)36-25(2,3)37-21)19(28)23(31-24)32(39(4,34)35)17-10-13(17)12-6-7-14(26)15(27)9-12/h6-7,9,13,16-18,20-21,33H,5,8,10-11,28H2,1-4H3,(H,29,30,31)/t13-,16+,17+,18-,20-,21+/m0/s1
InChIKeyCYSYSBYGVZTXMR-HMLJSJRSSA-N
MW585.70 g/mol
LogP3.23
Rot. Bonds9

About N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide

N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide (PubChem CID 89441866) has the molecular formula C25H33F2N5O5S2 and a molecular weight of 585.70 g/mol. Its IUPAC name is N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide
PubChem CID89441866
Molecular FormulaC25H33F2N5O5S2
Molecular Weight585.70 g/mol
Exact Mass585.19
IUPAC NameN-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide
SMILESCCCSc1nc(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)c(N)c(N([C@@H]2C[C@H]2c2ccc(F)c(F)c2)S(C)(=O)=O)n1
InChIInChI=1S/C25H33F2N5O5S2/c1-5-8-38-24-30-22(29-16-11-18(33)21-20(16)36-25(2,3)37-21)19(28)23(31-24)32(39(4,34)35)17-10-13(17)12-6-7-14(26)15(27)9-12/h6-7,9,13,16-18,20-21,33H,5,8,10-11,28H2,1-4H3,(H,29,30,31)/t13-,16+,17+,18-,20-,21+/m0/s1
InChIKeyCYSYSBYGVZTXMR-HMLJSJRSSA-N
XLogP3.23
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide?
The IUPAC name of N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide (CID 89441866) is N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide.
What is the SMILES notation for N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide?
The canonical SMILES for N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide is CCCSc1nc(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)c(N)c(N([C@@H]2C[C@H]2c2ccc(F)c(F)c2)S(C)(=O)=O)n1.
What is the InChIKey of N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide?
The InChIKey is CYSYSBYGVZTXMR-HMLJSJRSSA-N. The full InChI is InChI=1S/C25H33F2N5O5S2/c1-5-8-38-24-30-22(29-16-11-18(33)21-20(16)36-25(2,3)37-21)19(28)23(31-24)32(39(4,34)35)17-10-13(17)12-6-7-14(26)15(27)9-12/h6-7,9,13,16-18,20-21,33H,5,8,10-11,28H2,1-4H3,(H,29,30,31)/t13-,16+,17+,18-,20-,21+/m0/s1.
What are the key properties of N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide?
N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide has a molecular weight of 585.70 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide is sourced from PubChem (CID 89441866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).