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

C18H26ClN7O3S — CID 126688732

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]-2-methylpropane-2-sulfinamide
SMILESCn1cc(Nc2ncc(Cl)c(N[C@@H]3COC4C3OC[C@@H]4NS(=O)C(C)(C)C)n2)cn1
InChIInChI=1S/C18H26ClN7O3S/c1-18(2,3)30(27)25-13-9-29-14-12(8-28-15(13)14)23-16-11(19)6-20-17(24-16)22-10-5-21-26(4)7-10/h5-7,12-15,25H,8-9H2,1-4H3,(H2,20,22,23,24)/t12-,13+,14?,15?,30?/m1/s1
InChIKeySJTYIGKZKRWVTI-DWUMDOORSA-N
MW455.97 g/mol
LogP1.61
Rot. Bonds6

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]-2-methylpropane-2-sulfinamide

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 (PubChem CID 126688732) has the molecular formula C18H26ClN7O3S and a molecular weight of 455.97 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]-2-methylpropane-2-sulfinamide.

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]-2-methylpropane-2-sulfinamide
PubChem CID126688732
Molecular FormulaC18H26ClN7O3S
Molecular Weight455.97 g/mol
Exact Mass455.15
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]-2-methylpropane-2-sulfinamide
SMILESCn1cc(Nc2ncc(Cl)c(N[C@@H]3COC4C3OC[C@@H]4NS(=O)C(C)(C)C)n2)cn1
InChIInChI=1S/C18H26ClN7O3S/c1-18(2,3)30(27)25-13-9-29-14-12(8-28-15(13)14)23-16-11(19)6-20-17(24-16)22-10-5-21-26(4)7-10/h5-7,12-15,25H,8-9H2,1-4H3,(H2,20,22,23,24)/t12-,13+,14?,15?,30?/m1/s1
InChIKeySJTYIGKZKRWVTI-DWUMDOORSA-N
XLogP1.61
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-2-methylpropane-2-sulfinamide with MolForge

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Launch Full Analysis

Related Compounds

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
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
CID 126688691
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
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
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
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
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
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
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
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

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]-2-methylpropane-2-sulfinamide?
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]-2-methylpropane-2-sulfinamide (CID 126688732) 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]-2-methylpropane-2-sulfinamide.
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]-2-methylpropane-2-sulfinamide?
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]-2-methylpropane-2-sulfinamide is Cn1cc(Nc2ncc(Cl)c(N[C@@H]3COC4C3OC[C@@H]4NS(=O)C(C)(C)C)n2)cn1.
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]-2-methylpropane-2-sulfinamide?
The InChIKey is SJTYIGKZKRWVTI-DWUMDOORSA-N. The full InChI is InChI=1S/C18H26ClN7O3S/c1-18(2,3)30(27)25-13-9-29-14-12(8-28-15(13)14)23-16-11(19)6-20-17(24-16)22-10-5-21-26(4)7-10/h5-7,12-15,25H,8-9H2,1-4H3,(H2,20,22,23,24)/t12-,13+,14?,15?,30?/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]-2-methylpropane-2-sulfinamide?
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 has a molecular weight of 455.97 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 126688732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).