(3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol

C23H36ClN5O3Si — CID 171660238

IUPAC(3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
SMILESCC(C)(C)[Si](C)(C)OC1CCCCn2ncc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)c21
InChIInChI=1S/C23H36ClN5O3Si/c1-23(2,3)33(4,5)32-19-8-6-7-10-29-21(19)15(12-26-29)20-16(24)13-25-22(28-20)27-17-9-11-31-14-18(17)30/h12-13,17-19,30H,6-11,14H2,1-5H3,(H,25,27,28)/t17-,18-,19?/m1/s1
InChIKeyJQEPXPGAHQBAKK-PWCSWUJKSA-N
MW494.11 g/mol
LogP4.80
Rot. Bonds5

About (3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 171660238) has the molecular formula C23H36ClN5O3Si and a molecular weight of 494.11 g/mol. Its IUPAC name is (3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
PubChem CID171660238
Molecular FormulaC23H36ClN5O3Si
Molecular Weight494.11 g/mol
Exact Mass493.23
IUPAC Name(3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
SMILESCC(C)(C)[Si](C)(C)OC1CCCCn2ncc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)c21
InChIInChI=1S/C23H36ClN5O3Si/c1-23(2,3)33(4,5)32-19-8-6-7-10-29-21(19)15(12-26-29)20-16(24)13-25-22(28-20)27-17-9-11-31-14-18(17)30/h12-13,17-19,30H,6-11,14H2,1-5H3,(H,25,27,28)/t17-,18-,19?/m1/s1
InChIKeyJQEPXPGAHQBAKK-PWCSWUJKSA-N
XLogP4.80
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.11
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-[[5-chloro-4-[6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171659620
(3S,4R)-4-[[5-chloro-4-(7-methyl-6-piperidin-4-ylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 171660640
5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-yl-2H-pyridin-2-ol
CID 171660852
4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 170440661
(3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 175991294
(3S,4R)-4-[[5-chloro-4-[(2R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 175764506
(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 176882827
(3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 168948300
5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
CID 171660278
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171661474
(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
CID 171659637
7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132765

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol (CID 171660238) is (3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol is CC(C)(C)[Si](C)(C)OC1CCCCn2ncc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)c21.
What is the InChIKey of (3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is JQEPXPGAHQBAKK-PWCSWUJKSA-N. The full InChI is InChI=1S/C23H36ClN5O3Si/c1-23(2,3)33(4,5)32-19-8-6-7-10-29-21(19)15(12-26-29)20-16(24)13-25-22(28-20)27-17-9-11-31-14-18(17)30/h12-13,17-19,30H,6-11,14H2,1-5H3,(H,25,27,28)/t17-,18-,19?/m1/s1.
What are the key properties of (3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 494.11 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 171660238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).