[(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol

C22H30N6O — CID 155555568

IUPAC[(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(CO)CCNC3)nc12
InChIInChI=1S/C22H30N6O/c1-16(2)18-12-26-28-20(24-11-17-6-4-3-5-7-17)10-19(27-21(18)28)25-14-22(15-29)8-9-23-13-22/h3-7,10,12,16,23-24,29H,8-9,11,13-15H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyAUZGEDPWRMYCLE-QFIPXVFZSA-N
MW394.52 g/mol
LogP2.85
Rot. Bonds8

About [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol

[(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol (PubChem CID 155555568) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol
PubChem CID155555568
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name[(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(CO)CCNC3)nc12
InChIInChI=1S/C22H30N6O/c1-16(2)18-12-26-28-20(24-11-17-6-4-3-5-7-17)10-19(27-21(18)28)25-14-22(15-29)8-9-23-13-22/h3-7,10,12,16,23-24,29H,8-9,11,13-15H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyAUZGEDPWRMYCLE-QFIPXVFZSA-N
XLogP2.85
TPSA86.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol (CID 155555568) is [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol is CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(CO)CCNC3)nc12.
What is the InChIKey of [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is AUZGEDPWRMYCLE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N6O/c1-16(2)18-12-26-28-20(24-11-17-6-4-3-5-7-17)10-19(27-21(18)28)25-14-22(15-29)8-9-23-13-22/h3-7,10,12,16,23-24,29H,8-9,11,13-15H2,1-2H3,(H,25,27)/t22-/m0/s1.
What are the key properties of [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol?
[(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 394.52 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 155555568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).