(6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol

C17H25N5O2 — CID 99992885

IUPAC(6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol
SMILESO[C@H]1CN(Cc2cnn3cccnc23)CCN(C2CCOCC2)C1
InChIInChI=1S/C17H25N5O2/c23-16-12-20(6-7-21(13-16)15-2-8-24-9-3-15)11-14-10-19-22-5-1-4-18-17(14)22/h1,4-5,10,15-16,23H,2-3,6-9,11-13H2/t16-/m0/s1
InChIKeyBCDHWDLOGKFHNT-INIZCTEOSA-N
MW331.42 g/mol
LogP0.39
Rot. Bonds3

About (6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol

(6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol (PubChem CID 99992885) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol
PubChem CID99992885
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol
SMILESO[C@H]1CN(Cc2cnn3cccnc23)CCN(C2CCOCC2)C1
InChIInChI=1S/C17H25N5O2/c23-16-12-20(6-7-21(13-16)15-2-8-24-9-3-15)11-14-10-19-22-5-1-4-18-17(14)22/h1,4-5,10,15-16,23H,2-3,6-9,11-13H2/t16-/m0/s1
InChIKeyBCDHWDLOGKFHNT-INIZCTEOSA-N
XLogP0.39
TPSA66.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol?
The IUPAC name of (6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol (CID 99992885) is (6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol.
What is the SMILES notation for (6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol?
The canonical SMILES for (6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol is O[C@H]1CN(Cc2cnn3cccnc23)CCN(C2CCOCC2)C1.
What is the InChIKey of (6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol?
The InChIKey is BCDHWDLOGKFHNT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N5O2/c23-16-12-20(6-7-21(13-16)15-2-8-24-9-3-15)11-14-10-19-22-5-1-4-18-17(14)22/h1,4-5,10,15-16,23H,2-3,6-9,11-13H2/t16-/m0/s1.
What are the key properties of (6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol?
(6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol has a molecular weight of 331.42 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(oxan-4-yl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol is sourced from PubChem (CID 99992885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).