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

C25H36N6O — CID 123743282

IUPAC[3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol
SMILESCCCC(Nc1cc(NCC2(CO)CCNC2)nc2c(C(C)C)cnn12)c1ccccc1
InChIInChI=1S/C25H36N6O/c1-4-8-21(19-9-6-5-7-10-19)29-23-13-22(27-16-25(17-32)11-12-26-15-25)30-24-20(18(2)3)14-28-31(23)24/h5-7,9-10,13-14,18,21,26,29,32H,4,8,11-12,15-17H2,1-3H3,(H,27,30)
InChIKeyZJFOHQOUJPVXQY-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.19
Rot. Bonds10

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

[3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol (PubChem CID 123743282) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is [3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol
PubChem CID123743282
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name[3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol
SMILESCCCC(Nc1cc(NCC2(CO)CCNC2)nc2c(C(C)C)cnn12)c1ccccc1
InChIInChI=1S/C25H36N6O/c1-4-8-21(19-9-6-5-7-10-19)29-23-13-22(27-16-25(17-32)11-12-26-15-25)30-24-20(18(2)3)14-28-31(23)24/h5-7,9-10,13-14,18,21,26,29,32H,4,8,11-12,15-17H2,1-3H3,(H,27,30)
InChIKeyZJFOHQOUJPVXQY-UHFFFAOYSA-N
XLogP4.19
TPSA86.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol (CID 123743282) is [3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol is CCCC(Nc1cc(NCC2(CO)CCNC2)nc2c(C(C)C)cnn12)c1ccccc1.
What is the InChIKey of [3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is ZJFOHQOUJPVXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O/c1-4-8-21(19-9-6-5-7-10-19)29-23-13-22(27-16-25(17-32)11-12-26-15-25)30-24-20(18(2)3)14-28-31(23)24/h5-7,9-10,13-14,18,21,26,29,32H,4,8,11-12,15-17H2,1-3H3,(H,27,30).
What are the key properties of [3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol?
[3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 436.60 g/mol, XLogP of 4.19, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[7-(1-phenylbutylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 123743282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).