cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol

C23H31N5O — CID 118329760

IUPACcis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C23H31N5O/c1-16(2)19-15-26-28-22(25-13-17-8-4-3-5-9-17)12-21(27-23(19)28)24-14-18-10-6-7-11-20(18)29/h3-5,8-9,12,15-16,18,20,25,29H,6-7,10-11,13-14H2,1-2H3,(H,24,27)/t18-,20+/m1/s1
InChIKeyFEWLFECITKFLDY-QUCCMNQESA-N
MW393.54 g/mol
LogP4.43
Rot. Bonds7

About cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol

cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 118329760) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol
PubChem CID118329760
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Namecis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C23H31N5O/c1-16(2)19-15-26-28-22(25-13-17-8-4-3-5-9-17)12-21(27-23(19)28)24-14-18-10-6-7-11-20(18)29/h3-5,8-9,12,15-16,18,20,25,29H,6-7,10-11,13-14H2,1-2H3,(H,24,27)/t18-,20+/m1/s1
InChIKeyFEWLFECITKFLDY-QUCCMNQESA-N
XLogP4.43
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol (CID 118329760) is cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol is CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCCC[C@@H]3O)nc12.
What is the InChIKey of cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is FEWLFECITKFLDY-QUCCMNQESA-N. The full InChI is InChI=1S/C23H31N5O/c1-16(2)19-15-26-28-22(25-13-17-8-4-3-5-9-17)12-21(27-23(19)28)24-14-18-10-6-7-11-20(18)29/h3-5,8-9,12,15-16,18,20,25,29H,6-7,10-11,13-14H2,1-2H3,(H,24,27)/t18-,20+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol?
cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 393.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 118329760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).