(6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol

C15H17N7O — CID 99973204

IUPAC(6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
SMILESO[C@@H]1CN(c2cnccn2)CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H17N7O/c23-11-8-21(13-7-16-3-4-17-13)5-6-22(9-11)15-12-1-2-18-14(12)19-10-20-15/h1-4,7,10-11,23H,5-6,8-9H2,(H,18,19,20)/t11-/m1/s1
InChIKeyDRSZYPTXBDSWBR-LLVKDONJSA-N
MW311.35 g/mol
LogP0.44
Rot. Bonds2

About (6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol

(6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol (PubChem CID 99973204) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is (6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
PubChem CID99973204
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name(6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
SMILESO[C@@H]1CN(c2cnccn2)CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H17N7O/c23-11-8-21(13-7-16-3-4-17-13)5-6-22(9-11)15-12-1-2-18-14(12)19-10-20-15/h1-4,7,10-11,23H,5-6,8-9H2,(H,18,19,20)/t11-/m1/s1
InChIKeyDRSZYPTXBDSWBR-LLVKDONJSA-N
XLogP0.44
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 100597493
1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 74235912
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 166235530
4-[3-(pyridin-3-yloxymethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 163357013
4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 138000891
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
CID 70704970
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
4-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 154794907

Frequently Asked Questions

What is the IUPAC name of (6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol?
The IUPAC name of (6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol (CID 99973204) is (6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol.
What is the SMILES notation for (6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol?
The canonical SMILES for (6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol is O[C@@H]1CN(c2cnccn2)CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of (6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol?
The InChIKey is DRSZYPTXBDSWBR-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17N7O/c23-11-8-21(13-7-16-3-4-17-13)5-6-22(9-11)15-12-1-2-18-14(12)19-10-20-15/h1-4,7,10-11,23H,5-6,8-9H2,(H,18,19,20)/t11-/m1/s1.
What are the key properties of (6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol?
(6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol has a molecular weight of 311.35 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol is sourced from PubChem (CID 99973204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).