(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

C21H26ClN7O2 — CID 171659620

IUPAC(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
SMILESCN1CCN(c2ccc3c(-c4nc(N[C@H]5CCOC[C@H]5O)ncc4Cl)cnn3c2)CC1
InChIInChI=1S/C21H26ClN7O2/c1-27-5-7-28(8-6-27)14-2-3-18-15(10-24-29(18)12-14)20-16(22)11-23-21(26-20)25-17-4-9-31-13-19(17)30/h2-3,10-12,17,19,30H,4-9,13H2,1H3,(H,23,25,26)/t17-,19+/m0/s1
InChIKeyGMAZVISMUHEJEH-PKOBYXMFSA-N
MW443.94 g/mol
LogP1.76
Rot. Bonds4

About (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

(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 (PubChem CID 171659620) has the molecular formula C21H26ClN7O2 and a molecular weight of 443.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171659620
Molecular FormulaC21H26ClN7O2
Molecular Weight443.94 g/mol
Exact Mass443.18
IUPAC Name(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
SMILESCN1CCN(c2ccc3c(-c4nc(N[C@H]5CCOC[C@H]5O)ncc4Cl)cnn3c2)CC1
InChIInChI=1S/C21H26ClN7O2/c1-27-5-7-28(8-6-27)14-2-3-18-15(10-24-29(18)12-14)20-16(22)11-23-21(26-20)25-17-4-9-31-13-19(17)30/h2-3,10-12,17,19,30H,4-9,13H2,1H3,(H,23,25,26)/t17-,19+/m0/s1
InChIKeyGMAZVISMUHEJEH-PKOBYXMFSA-N
XLogP1.76
TPSA91.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
CID 171660278
5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-yl-2H-pyridin-2-ol
CID 171660852
(3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol
CID 171661160
(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
N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 91766537
(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-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171661474
(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-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
CID 146219828
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(c2ccc3c(-c4nc(N[C@H]5CCOC[C@H]5O)ncc4Cl)cnn3c2)CC1.
What is the InChIKey of (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?
The InChIKey is GMAZVISMUHEJEH-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H26ClN7O2/c1-27-5-7-28(8-6-27)14-2-3-18-15(10-24-29(18)12-14)20-16(22)11-23-21(26-20)25-17-4-9-31-13-19(17)30/h2-3,10-12,17,19,30H,4-9,13H2,1H3,(H,23,25,26)/t17-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.94 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171659620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).