N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide

C18H25ClFN7O4S — CID 126688634

IUPACN-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide
SMILESCC(CF)CS(=O)(=O)N[C@H]1COC2C1OC[C@H]2Nc1nc(Nc2cnn(C)c2)ncc1Cl
InChIInChI=1S/C18H25ClFN7O4S/c1-10(3-20)9-32(28,29)26-14-8-31-15-13(7-30-16(14)15)24-17-12(19)5-21-18(25-17)23-11-4-22-27(2)6-11/h4-6,10,13-16,26H,3,7-9H2,1-2H3,(H2,21,23,24,25)/t10?,13-,14+,15?,16?/m1/s1
InChIKeyRZDXDLQVMFNKRF-MLNBROGQSA-N
MW489.96 g/mol
LogP1.08
Rot. Bonds9

About N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide

N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide (PubChem CID 126688634) has the molecular formula C18H25ClFN7O4S and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide
PubChem CID126688634
Molecular FormulaC18H25ClFN7O4S
Molecular Weight489.96 g/mol
Exact Mass489.14
IUPAC NameN-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide
SMILESCC(CF)CS(=O)(=O)N[C@H]1COC2C1OC[C@H]2Nc1nc(Nc2cnn(C)c2)ncc1Cl
InChIInChI=1S/C18H25ClFN7O4S/c1-10(3-20)9-32(28,29)26-14-8-31-15-13(7-30-16(14)15)24-17-12(19)5-21-18(25-17)23-11-4-22-27(2)6-11/h4-6,10,13-16,26H,3,7-9H2,1-2H3,(H2,21,23,24,25)/t10?,13-,14+,15?,16?/m1/s1
InChIKeyRZDXDLQVMFNKRF-MLNBROGQSA-N
XLogP1.08
TPSA132.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide with MolForge

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Related Compounds

N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide
CID 126717835
N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide
CID 126688646
5-chloro-4-N-[(3S,6R)-3-(2-methylpropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 146870730
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(3S,6R)-3-(propan-2-ylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrimidine-2,4-diamine
CID 159910835
5-chloro-4-N-[3-(2-fluoropropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 157417232
N-[(3S,6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidine-1-sulfonamide
CID 126688664
5-chloro-4-N-[(3S,6R)-3-[(3,3-difluoro-2-methylpropyl)sulfonylmethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 149053039
4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 159978412
N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-methylpropane-2-sulfinamide
CID 126688732
1-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]-2-methylpropan-2-ol
CID 158888513
2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol
CID 159827419
1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one
CID 126705673

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide (CID 126688634) is N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide is CC(CF)CS(=O)(=O)N[C@H]1COC2C1OC[C@H]2Nc1nc(Nc2cnn(C)c2)ncc1Cl.
What is the InChIKey of N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide?
The InChIKey is RZDXDLQVMFNKRF-MLNBROGQSA-N. The full InChI is InChI=1S/C18H25ClFN7O4S/c1-10(3-20)9-32(28,29)26-14-8-31-15-13(7-30-16(14)15)24-17-12(19)5-21-18(25-17)23-11-4-22-27(2)6-11/h4-6,10,13-16,26H,3,7-9H2,1-2H3,(H2,21,23,24,25)/t10?,13-,14+,15?,16?/m1/s1.
What are the key properties of N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide?
N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide has a molecular weight of 489.96 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 126688634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).