(3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol

C21H28N6O2 — CID 137445729

IUPAC(3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
SMILESCCc1cnn2c(NCc3ccccc3)cc(NC[C@]3(O)CCNC[C@H]3O)nc12
InChIInChI=1S/C21H28N6O2/c1-2-16-12-25-27-19(23-11-15-6-4-3-5-7-15)10-18(26-20(16)27)24-14-21(29)8-9-22-13-17(21)28/h3-7,10,12,17,22-23,28-29H,2,8-9,11,13-14H2,1H3,(H,24,26)/t17-,21-/m1/s1
InChIKeyVWQIXWNFNUBBGW-DYESRHJHSA-N
MW396.50 g/mol
LogP1.40
Rot. Bonds7

About (3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol

(3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol (PubChem CID 137445729) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is (3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
PubChem CID137445729
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name(3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
SMILESCCc1cnn2c(NCc3ccccc3)cc(NC[C@]3(O)CCNC[C@H]3O)nc12
InChIInChI=1S/C21H28N6O2/c1-2-16-12-25-27-19(23-11-15-6-4-3-5-7-15)10-18(26-20(16)27)24-14-21(29)8-9-22-13-17(21)28/h3-7,10,12,17,22-23,28-29H,2,8-9,11,13-14H2,1H3,(H,24,26)/t17-,21-/m1/s1
InChIKeyVWQIXWNFNUBBGW-DYESRHJHSA-N
XLogP1.40
TPSA106.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 167260012
4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 123541941
(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
(3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol
CID 118329747
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
4-[[(3-ethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one
CID 11221666
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
(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
2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 25125016
(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
3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21067231

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol?
The IUPAC name of (3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol (CID 137445729) is (3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol.
What is the SMILES notation for (3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol?
The canonical SMILES for (3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol is CCc1cnn2c(NCc3ccccc3)cc(NC[C@]3(O)CCNC[C@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol?
The InChIKey is VWQIXWNFNUBBGW-DYESRHJHSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-2-16-12-25-27-19(23-11-15-6-4-3-5-7-15)10-18(26-20(16)27)24-14-21(29)8-9-22-13-17(21)28/h3-7,10,12,17,22-23,28-29H,2,8-9,11,13-14H2,1H3,(H,24,26)/t17-,21-/m1/s1.
What are the key properties of (3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol?
(3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol has a molecular weight of 396.50 g/mol, XLogP of 1.40, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[7-(benzylamino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol is sourced from PubChem (CID 137445729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).