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

C20H30N8O — CID 166594740

IUPAC(3R,4R)-4-[[[7-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3cncn3C)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C20H30N8O/c1-13(2)16-10-25-28-19(24-9-15-8-22-12-27(15)3)6-18(26-20(16)28)23-7-14-4-5-21-11-17(14)29/h6,8,10,12-14,17,21,24,29H,4-5,7,9,11H2,1-3H3,(H,23,26)/t14-,17+/m1/s1
InChIKeyFXIPVFNUEHLMKQ-PBHICJAKSA-N
MW398.52 g/mol
LogP1.58
Rot. Bonds7

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

(3R,4R)-4-[[[7-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 166594740) has the molecular formula C20H30N8O and a molecular weight of 398.52 g/mol. Its IUPAC name is (3R,4R)-4-[[[7-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[7-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID166594740
Molecular FormulaC20H30N8O
Molecular Weight398.52 g/mol
Exact Mass398.25
IUPAC Name(3R,4R)-4-[[[7-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3cncn3C)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C20H30N8O/c1-13(2)16-10-25-28-19(24-9-15-8-22-12-27(15)3)6-18(26-20(16)28)23-7-14-4-5-21-11-17(14)29/h6,8,10,12-14,17,21,24,29H,4-5,7,9,11H2,1-3H3,(H,23,26)/t14-,17+/m1/s1
InChIKeyFXIPVFNUEHLMKQ-PBHICJAKSA-N
XLogP1.58
TPSA104.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[7-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[7-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 166594740) is (3R,4R)-4-[[[7-[(3-methylimidazol-4-yl)methylamino]-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-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[7-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CC(C)c1cnn2c(NCc3cncn3C)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[7-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is FXIPVFNUEHLMKQ-PBHICJAKSA-N. The full InChI is InChI=1S/C20H30N8O/c1-13(2)16-10-25-28-19(24-9-15-8-22-12-27(15)3)6-18(26-20(16)28)23-7-14-4-5-21-11-17(14)29/h6,8,10,12-14,17,21,24,29H,4-5,7,9,11H2,1-3H3,(H,23,26)/t14-,17+/m1/s1.
What are the key properties of (3R,4R)-4-[[[7-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[7-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 398.52 g/mol, XLogP of 1.58, 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-[(3-methylimidazol-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 166594740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).