(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C22H29ClF2N4O3S — CID 170129657

IUPAC(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnc(NC(C)(C)CO)nc1)OC[C@](O)(C(F)F)c1cc(Cl)sc12
InChIInChI=1S/C22H29ClF2N4O3S/c1-13-7-21(17-15(6-16(23)33-17)22(31,12-32-21)18(24)25)4-5-29(13)10-14-8-26-19(27-9-14)28-20(2,3)11-30/h6,8-9,13,18,30-31H,4-5,7,10-12H2,1-3H3,(H,26,27,28)/t13-,21+,22+/m0/s1
InChIKeyGWIYPHDBWPSPSP-KGRLDLLASA-N
MW503.02 g/mol
LogP3.74
Rot. Bonds6

About (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 170129657) has the molecular formula C22H29ClF2N4O3S and a molecular weight of 503.02 g/mol. Its IUPAC name is (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID170129657
Molecular FormulaC22H29ClF2N4O3S
Molecular Weight503.02 g/mol
Exact Mass502.16
IUPAC Name(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnc(NC(C)(C)CO)nc1)OC[C@](O)(C(F)F)c1cc(Cl)sc12
InChIInChI=1S/C22H29ClF2N4O3S/c1-13-7-21(17-15(6-16(23)33-17)22(31,12-32-21)18(24)25)4-5-29(13)10-14-8-26-19(27-9-14)28-20(2,3)11-30/h6,8-9,13,18,30-31H,4-5,7,10-12H2,1-3H3,(H,26,27,28)/t13-,21+,22+/m0/s1
InChIKeyGWIYPHDBWPSPSP-KGRLDLLASA-N
XLogP3.74
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 170129657) is (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol is C[C@H]1C[C@@]2(CCN1Cc1cnc(NC(C)(C)CO)nc1)OC[C@](O)(C(F)F)c1cc(Cl)sc12.
What is the InChIKey of (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is GWIYPHDBWPSPSP-KGRLDLLASA-N. The full InChI is InChI=1S/C22H29ClF2N4O3S/c1-13-7-21(17-15(6-16(23)33-17)22(31,12-32-21)18(24)25)4-5-29(13)10-14-8-26-19(27-9-14)28-20(2,3)11-30/h6,8-9,13,18,30-31H,4-5,7,10-12H2,1-3H3,(H,26,27,28)/t13-,21+,22+/m0/s1.
What are the key properties of (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 503.02 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-1'-[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-5-yl]methyl]-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 170129657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).