(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C21H27FN6O — CID 142547559

IUPAC(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCCc1cnn2c(NCc3ccccc3F)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C21H27FN6O/c1-2-14-12-26-28-20(25-10-15-5-3-4-6-17(15)22)9-19(27-21(14)28)24-11-16-7-8-23-13-18(16)29/h3-6,9,12,16,18,23,25,29H,2,7-8,10-11,13H2,1H3,(H,24,27)/t16-,18+/m1/s1
InChIKeyYSKUCLKVLULVQM-AEFFLSMTSA-N
MW398.49 g/mol
LogP2.43
Rot. Bonds7

About (3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 142547559) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is (3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID142547559
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCCc1cnn2c(NCc3ccccc3F)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C21H27FN6O/c1-2-14-12-26-28-20(25-10-15-5-3-4-6-17(15)22)9-19(27-21(14)28)24-11-16-7-8-23-13-18(16)29/h3-6,9,12,16,18,23,25,29H,2,7-8,10-11,13H2,1H3,(H,24,27)/t16-,18+/m1/s1
InChIKeyYSKUCLKVLULVQM-AEFFLSMTSA-N
XLogP2.43
TPSA86.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 142547559) is (3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CCc1cnn2c(NCc3ccccc3F)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is YSKUCLKVLULVQM-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-2-14-12-26-28-20(25-10-15-5-3-4-6-17(15)22)9-19(27-21(14)28)24-11-16-7-8-23-13-18(16)29/h3-6,9,12,16,18,23,25,29H,2,7-8,10-11,13H2,1H3,(H,24,27)/t16-,18+/m1/s1.
What are the key properties of (3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 398.49 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 142547559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).