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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

C19H27ClN6O5S — CID 158888513

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[(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
SMILESCn1cc(Nc2ncc(Cl)c(N[C@@H]3COC4C3OC[C@@H]4CS(=O)(=O)CC(C)(C)O)n2)cn1
InChIInChI=1S/C19H27ClN6O5S/c1-19(2,27)10-32(28,29)9-11-7-30-16-14(8-31-15(11)16)24-17-13(20)5-21-18(25-17)23-12-4-22-26(3)6-12/h4-6,11,14-16,27H,7-10H2,1-3H3,(H2,21,23,24,25)/t11-,14-,15?,16?/m1/s1
InChIKeyJDXRKARVQKZAKM-GJQQOJJOSA-N
MW486.98 g/mol
LogP0.99
Rot. Bonds8

About 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

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 (PubChem CID 158888513) has the molecular formula C19H27ClN6O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID158888513
Molecular FormulaC19H27ClN6O5S
Molecular Weight486.98 g/mol
Exact Mass486.15
IUPAC Name1-[[(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
SMILESCn1cc(Nc2ncc(Cl)c(N[C@@H]3COC4C3OC[C@@H]4CS(=O)(=O)CC(C)(C)O)n2)cn1
InChIInChI=1S/C19H27ClN6O5S/c1-19(2,27)10-32(28,29)9-11-7-30-16-14(8-31-15(11)16)24-17-13(20)5-21-18(25-17)23-12-4-22-26(3)6-12/h4-6,11,14-16,27H,7-10H2,1-3H3,(H2,21,23,24,25)/t11-,14-,15?,16?/m1/s1
InChIKeyJDXRKARVQKZAKM-GJQQOJJOSA-N
XLogP0.99
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(Nc2ncc(Cl)c(N[C@@H]3COC4C3OC[C@@H]4CS(=O)(=O)CC(C)(C)O)n2)cn1.
What is the InChIKey of 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?
The InChIKey is JDXRKARVQKZAKM-GJQQOJJOSA-N. The full InChI is InChI=1S/C19H27ClN6O5S/c1-19(2,27)10-32(28,29)9-11-7-30-16-14(8-31-15(11)16)24-17-13(20)5-21-18(25-17)23-12-4-22-26(3)6-12/h4-6,11,14-16,27H,7-10H2,1-3H3,(H2,21,23,24,25)/t11-,14-,15?,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 486.98 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158888513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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