4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine

C31H34F2N6O4S2 — CID 90365903

IUPAC4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CS(C)(=O)=O)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C31H34F2N6O4S2/c1-15-23(29-38-25-22(44-29)10-11-34-24(25)16-8-9-16)28(39-30(36-15)35-13-18-19(32)6-5-7-20(18)33)37-21-12-17(14-45(4,40)41)26-27(21)43-31(2,3)42-26/h5-7,10-11,16-17,21,26-27H,8-9,12-14H2,1-4H3,(H2,35,36,37,39)/t17-,21-,26-,27+/m1/s1
InChIKeyHKNHCZMWMVNCKO-GUXWDLTFSA-N
MW656.78 g/mol
LogP5.59
Rot. Bonds9

About 4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine

4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 90365903) has the molecular formula C31H34F2N6O4S2 and a molecular weight of 656.78 g/mol. Its IUPAC name is 4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
PubChem CID90365903
Molecular FormulaC31H34F2N6O4S2
Molecular Weight656.78 g/mol
Exact Mass656.21
IUPAC Name4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CS(C)(=O)=O)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C31H34F2N6O4S2/c1-15-23(29-38-25-22(44-29)10-11-34-24(25)16-8-9-16)28(39-30(36-15)35-13-18-19(32)6-5-7-20(18)33)37-21-12-17(14-45(4,40)41)26-27(21)43-31(2,3)42-26/h5-7,10-11,16-17,21,26-27H,8-9,12-14H2,1-4H3,(H2,35,36,37,39)/t17-,21-,26-,27+/m1/s1
InChIKeyHKNHCZMWMVNCKO-GUXWDLTFSA-N
XLogP5.59
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine (CID 90365903) is 4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine is Cc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CS(C)(=O)=O)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2c(C3CC3)nccc2s1.
What is the InChIKey of 4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is HKNHCZMWMVNCKO-GUXWDLTFSA-N. The full InChI is InChI=1S/C31H34F2N6O4S2/c1-15-23(29-38-25-22(44-29)10-11-34-24(25)16-8-9-16)28(39-30(36-15)35-13-18-19(32)6-5-7-20(18)33)37-21-12-17(14-45(4,40)41)26-27(21)43-31(2,3)42-26/h5-7,10-11,16-17,21,26-27H,8-9,12-14H2,1-4H3,(H2,35,36,37,39)/t17-,21-,26-,27+/m1/s1.
What are the key properties of 4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine?
4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 656.78 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(methylsulfonylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 90365903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).