1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol

C16H23N5O — CID 74235912

IUPAC1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
SMILESC/C=C(\C)CN1CCN(c2ncnc3[nH]ccc23)CC(O)C1
InChIInChI=1S/C16H23N5O/c1-3-12(2)8-20-6-7-21(10-13(22)9-20)16-14-4-5-17-15(14)18-11-19-16/h3-5,11,13,22H,6-10H2,1-2H3,(H,17,18,19)/b12-3+
InChIKeyMHAZMHCRNOJTOF-KGVSQERTSA-N
MW301.39 g/mol
LogP1.41
Rot. Bonds3

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

1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol (PubChem CID 74235912) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
PubChem CID74235912
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
SMILESC/C=C(\C)CN1CCN(c2ncnc3[nH]ccc23)CC(O)C1
InChIInChI=1S/C16H23N5O/c1-3-12(2)8-20-6-7-21(10-13(22)9-20)16-14-4-5-17-15(14)18-11-19-16/h3-5,11,13,22H,6-10H2,1-2H3,(H,17,18,19)/b12-3+
InChIKeyMHAZMHCRNOJTOF-KGVSQERTSA-N
XLogP1.41
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
(6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 99973204
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
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
(2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol
CID 98774925
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
ethane;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine
CID 143698287
[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,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol?
The IUPAC name of 1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol (CID 74235912) is 1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol.
What is the SMILES notation for 1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol?
The canonical SMILES for 1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol is C/C=C(\C)CN1CCN(c2ncnc3[nH]ccc23)CC(O)C1.
What is the InChIKey of 1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol?
The InChIKey is MHAZMHCRNOJTOF-KGVSQERTSA-N. The full InChI is InChI=1S/C16H23N5O/c1-3-12(2)8-20-6-7-21(10-13(22)9-20)16-14-4-5-17-15(14)18-11-19-16/h3-5,11,13,22H,6-10H2,1-2H3,(H,17,18,19)/b12-3+.
What are the key properties of 1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol?
1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol has a molecular weight of 301.39 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol is sourced from PubChem (CID 74235912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).