(3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol

C21H27ClN6O — CID 118329747

IUPAC(3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H]3CN(Cl)CC[C@H]3O)nc12
InChIInChI=1S/C21H27ClN6O/c1-14(2)16-12-24-28-20(23-11-15-6-4-3-5-7-15)10-19(26-21(16)28)25-17-13-27(22)9-8-18(17)29/h3-7,10,12,14,17-18,23,29H,8-9,11,13H2,1-2H3,(H,25,26)/t17-,18-/m1/s1
InChIKeyANWIJSNXGJBYKO-QZTJIDSGSA-N
MW414.94 g/mol
LogP3.47
Rot. Bonds6

About (3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol

(3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol (PubChem CID 118329747) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is (3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol
PubChem CID118329747
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name(3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H]3CN(Cl)CC[C@H]3O)nc12
InChIInChI=1S/C21H27ClN6O/c1-14(2)16-12-24-28-20(23-11-15-6-4-3-5-7-15)10-19(26-21(16)28)25-17-13-27(22)9-8-18(17)29/h3-7,10,12,14,17-18,23,29H,8-9,11,13H2,1-2H3,(H,25,26)/t17-,18-/m1/s1
InChIKeyANWIJSNXGJBYKO-QZTJIDSGSA-N
XLogP3.47
TPSA77.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 25125016
7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 123515972
(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]but-3-en-1-ol
CID 25124679
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
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
(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)-4-[[[7-(1,3-benzothiazol-2-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 166594748
(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-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol
CID 172873472
(1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
CID 171798596
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol?
The IUPAC name of (3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol (CID 118329747) is (3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol.
What is the SMILES notation for (3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol?
The canonical SMILES for (3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol is CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H]3CN(Cl)CC[C@H]3O)nc12.
What is the InChIKey of (3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol?
The InChIKey is ANWIJSNXGJBYKO-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-14(2)16-12-24-28-20(23-11-15-6-4-3-5-7-15)10-19(26-21(16)28)25-17-13-27(22)9-8-18(17)29/h3-7,10,12,14,17-18,23,29H,8-9,11,13H2,1-2H3,(H,25,26)/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol?
(3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol has a molecular weight of 414.94 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol is sourced from PubChem (CID 118329747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).