(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol

C20H26FN5O2 — CID 25125364

IUPAC(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol
SMILESCC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@H](CO)CCO)nc12
InChIInChI=1S/C20H26FN5O2/c1-13(2)16-11-23-26-19(22-10-14-5-3-4-6-17(14)21)9-18(25-20(16)26)24-15(12-28)7-8-27/h3-6,9,11,13,15,22,27-28H,7-8,10,12H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyRPHXRMQBRJBZBK-HNNXBMFYSA-N
MW387.46 g/mol
LogP2.76
Rot. Bonds9

About (2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol

(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol (PubChem CID 25125364) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is (2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol.

Molecular Properties

Compound Name(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol
PubChem CID25125364
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol
SMILESCC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@H](CO)CCO)nc12
InChIInChI=1S/C20H26FN5O2/c1-13(2)16-11-23-26-19(22-10-14-5-3-4-6-17(14)21)9-18(25-20(16)26)24-15(12-28)7-8-27/h3-6,9,11,13,15,22,27-28H,7-8,10,12H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyRPHXRMQBRJBZBK-HNNXBMFYSA-N
XLogP2.76
TPSA94.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol?
The IUPAC name of (2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol (CID 25125364) is (2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol.
What is the SMILES notation for (2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol?
The canonical SMILES for (2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol is CC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@H](CO)CCO)nc12.
What is the InChIKey of (2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol?
The InChIKey is RPHXRMQBRJBZBK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-13(2)16-11-23-26-19(22-10-14-5-3-4-6-17(14)21)9-18(25-20(16)26)24-15(12-28)7-8-27/h3-6,9,11,13,15,22,27-28H,7-8,10,12H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol?
(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol has a molecular weight of 387.46 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol is sourced from PubChem (CID 25125364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).