1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol

C20H28ClN7O3S — CID 126665329

IUPAC1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1cc(Nc2ncc(Cl)c(NC3CC4CN(S(=O)(=O)C5CC5)CC4C3)n2)cn1
InChIInChI=1S/C20H28ClN7O3S/c1-12(29)8-27-11-16(6-23-27)25-20-22-7-18(21)19(26-20)24-15-4-13-9-28(10-14(13)5-15)32(30,31)17-2-3-17/h6-7,11-15,17,29H,2-5,8-10H2,1H3,(H2,22,24,25,26)
InChIKeyXMSFPGDGANKHJW-UHFFFAOYSA-N
MW482.01 g/mol
LogP2.07
Rot. Bonds8

About 1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol

1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol (PubChem CID 126665329) has the molecular formula C20H28ClN7O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
PubChem CID126665329
Molecular FormulaC20H28ClN7O3S
Molecular Weight482.01 g/mol
Exact Mass481.17
IUPAC Name1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1cc(Nc2ncc(Cl)c(NC3CC4CN(S(=O)(=O)C5CC5)CC4C3)n2)cn1
InChIInChI=1S/C20H28ClN7O3S/c1-12(29)8-27-11-16(6-23-27)25-20-22-7-18(21)19(26-20)24-15-4-13-9-28(10-14(13)5-15)32(30,31)17-2-3-17/h6-7,11-15,17,29H,2-5,8-10H2,1H3,(H2,22,24,25,26)
InChIKeyXMSFPGDGANKHJW-UHFFFAOYSA-N
XLogP2.07
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol with MolForge

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Related Compounds

5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 159783098
5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 145273489
5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-cyclopropyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 126665351
1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one
CID 118411006
1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 90022775
3-[(3aS)-5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile
CID 155372255
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68783195
4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118390103
(1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 68785928
(1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68780656
3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 90954876
(1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68780115

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol (CID 126665329) is 1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol is CC(O)Cn1cc(Nc2ncc(Cl)c(NC3CC4CN(S(=O)(=O)C5CC5)CC4C3)n2)cn1.
What is the InChIKey of 1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol?
The InChIKey is XMSFPGDGANKHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7O3S/c1-12(29)8-27-11-16(6-23-27)25-20-22-7-18(21)19(26-20)24-15-4-13-9-28(10-14(13)5-15)32(30,31)17-2-3-17/h6-7,11-15,17,29H,2-5,8-10H2,1H3,(H2,22,24,25,26).
What are the key properties of 1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol?
1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol has a molecular weight of 482.01 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 126665329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).