(3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C23H29N7OS — CID 166594748

IUPAC(3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3nc4ccccc4s3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C23H29N7OS/c1-14(2)16-11-27-30-21(26-13-22-28-17-5-3-4-6-19(17)32-22)9-20(29-23(16)30)25-10-15-7-8-24-12-18(15)31/h3-6,9,11,14-15,18,24,26,31H,7-8,10,12-13H2,1-2H3,(H,25,29)/t15-,18+/m1/s1
InChIKeyGJGABQBOXPDTRV-QAPCUYQASA-N
MW451.60 g/mol
LogP3.46
Rot. Bonds7

About (3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 166594748) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is (3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID166594748
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name(3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3nc4ccccc4s3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C23H29N7OS/c1-14(2)16-11-27-30-21(26-13-22-28-17-5-3-4-6-19(17)32-22)9-20(29-23(16)30)25-10-15-7-8-24-12-18(15)31/h3-6,9,11,14-15,18,24,26,31H,7-8,10,12-13H2,1-2H3,(H,25,29)/t15-,18+/m1/s1
InChIKeyGJGABQBOXPDTRV-QAPCUYQASA-N
XLogP3.46
TPSA99.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol with MolForge

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Related Compounds

4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 123541941
(3R,4R)-4-[[[3-propan-2-yl-7-[(2-propan-2-ylpyrazol-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 166594738
2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide
CID 170358267
(E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide
CID 170358283
7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 123515972
(3R,4R)-4-[[[3-chloro-7-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 166529604
5-N-(piperidin-4-ylmethyl)-3-propan-2-yl-7-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 166529556
(3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol
CID 118329747
2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 25125016
N-(1,3-benzothiazol-2-ylmethyl)-1-piperidin-3-ylmethanamine
CID 80553613
(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-4-ol;[(3R)-3-[[[7-[(2-chlorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol;[(3R)-3-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol;[(3R)-3-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol
CID 157353864
7-N-(7,8-dihydroimidazo[1,2-a]pyrimidin-2-ylmethyl)-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 156790909

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 166594748) is (3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CC(C)c1cnn2c(NCc3nc4ccccc4s3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is GJGABQBOXPDTRV-QAPCUYQASA-N. The full InChI is InChI=1S/C23H29N7OS/c1-14(2)16-11-27-30-21(26-13-22-28-17-5-3-4-6-19(17)32-22)9-20(29-23(16)30)25-10-15-7-8-24-12-18(15)31/h3-6,9,11,14-15,18,24,26,31H,7-8,10,12-13H2,1-2H3,(H,25,29)/t15-,18+/m1/s1.
What are the key properties of (3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 451.60 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 166594748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).