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

C19H25ClF2N6O4S — CID 149053039

IUPAC5-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
SMILESCC(CS(=O)(=O)C[C@H]1COC2C1OC[C@H]2Nc1nc(Nc2cnn(C)c2)ncc1Cl)C(F)F
InChIInChI=1S/C19H25ClF2N6O4S/c1-10(17(21)22)8-33(29,30)9-11-6-31-16-14(7-32-15(11)16)26-18-13(20)4-23-19(27-18)25-12-3-24-28(2)5-12/h3-5,10-11,14-17H,6-9H2,1-2H3,(H2,23,25,26,27)/t10?,11-,14-,15?,16?/m1/s1
InChIKeyQKEMZCGSKYDXEZ-FXEGVVGASA-N
MW506.96 g/mol
LogP2.12
Rot. Bonds9

About 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

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 (PubChem CID 149053039) has the molecular formula C19H25ClF2N6O4S and a molecular weight of 506.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID149053039
Molecular FormulaC19H25ClF2N6O4S
Molecular Weight506.96 g/mol
Exact Mass506.13
IUPAC Name5-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
SMILESCC(CS(=O)(=O)C[C@H]1COC2C1OC[C@H]2Nc1nc(Nc2cnn(C)c2)ncc1Cl)C(F)F
InChIInChI=1S/C19H25ClF2N6O4S/c1-10(17(21)22)8-33(29,30)9-11-6-31-16-14(7-32-15(11)16)26-18-13(20)4-23-19(27-18)25-12-3-24-28(2)5-12/h3-5,10-11,14-17H,6-9H2,1-2H3,(H2,23,25,26,27)/t10?,11-,14-,15?,16?/m1/s1
InChIKeyQKEMZCGSKYDXEZ-FXEGVVGASA-N
XLogP2.12
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.96
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
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]-3-fluoro-2-methylpropane-1-sulfonamide
CID 126688634
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
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
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
5-chloro-4-N-[(3S,6R)-3-(cyclopentylmethylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;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]pyrrolidin-2-one;1-[(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]pyrrolidin-2-one;5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[3-[(5-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrimidine-2,4-diamine;5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(3S,6R)-3-[(5-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrimidine-2,4-diamine
CID 158818091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CS(=O)(=O)C[C@H]1COC2C1OC[C@H]2Nc1nc(Nc2cnn(C)c2)ncc1Cl)C(F)F.
What is the InChIKey of 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?
The InChIKey is QKEMZCGSKYDXEZ-FXEGVVGASA-N. The full InChI is InChI=1S/C19H25ClF2N6O4S/c1-10(17(21)22)8-33(29,30)9-11-6-31-16-14(7-32-15(11)16)26-18-13(20)4-23-19(27-18)25-12-3-24-28(2)5-12/h3-5,10-11,14-17H,6-9H2,1-2H3,(H2,23,25,26,27)/t10?,11-,14-,15?,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.96 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149053039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).