(3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol

C17H26FN5O — CID 157018148

IUPAC(3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol
SMILESCCCCn1nc(CC(C)C)c2c(N3C[C@@H](O)[C@H](F)C3)ncnc21
InChIInChI=1S/C17H26FN5O/c1-4-5-6-23-17-15(13(21-23)7-11(2)3)16(19-10-20-17)22-8-12(18)14(24)9-22/h10-12,14,24H,4-9H2,1-3H3/t12-,14-/m1/s1
InChIKeyWSKSMSKWXOPIFF-TZMCWYRMSA-N
MW335.43 g/mol
LogP2.34
Rot. Bonds6

About (3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol

(3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol (PubChem CID 157018148) has the molecular formula C17H26FN5O and a molecular weight of 335.43 g/mol. Its IUPAC name is (3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol
PubChem CID157018148
Molecular FormulaC17H26FN5O
Molecular Weight335.43 g/mol
Exact Mass335.21
IUPAC Name(3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol
SMILESCCCCn1nc(CC(C)C)c2c(N3C[C@@H](O)[C@H](F)C3)ncnc21
InChIInChI=1S/C17H26FN5O/c1-4-5-6-23-17-15(13(21-23)7-11(2)3)16(19-10-20-17)22-8-12(18)14(24)9-22/h10-12,14,24H,4-9H2,1-3H3/t12-,14-/m1/s1
InChIKeyWSKSMSKWXOPIFF-TZMCWYRMSA-N
XLogP2.34
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol (CID 157018148) is (3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol is CCCCn1nc(CC(C)C)c2c(N3C[C@@H](O)[C@H](F)C3)ncnc21.
What is the InChIKey of (3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol?
The InChIKey is WSKSMSKWXOPIFF-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H26FN5O/c1-4-5-6-23-17-15(13(21-23)7-11(2)3)16(19-10-20-17)22-8-12(18)14(24)9-22/h10-12,14,24H,4-9H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of (3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol?
(3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol has a molecular weight of 335.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[1-butyl-3-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 157018148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).