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

C14H21N5O2 — CID 100597493

IUPAC(6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
SMILESOCCCN1CCN(c2ncnc3[nH]ccc23)C[C@H](O)C1
InChIInChI=1S/C14H21N5O2/c20-7-1-4-18-5-6-19(9-11(21)8-18)14-12-2-3-15-13(12)16-10-17-14/h2-3,10-11,20-21H,1,4-9H2,(H,15,16,17)/t11-/m1/s1
InChIKeyIRGPKJFPYXLUKX-LLVKDONJSA-N
MW291.35 g/mol
LogP-0.18
Rot. Bonds4

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

(6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol (PubChem CID 100597493) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is (6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
PubChem CID100597493
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name(6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
SMILESOCCCN1CCN(c2ncnc3[nH]ccc23)C[C@H](O)C1
InChIInChI=1S/C14H21N5O2/c20-7-1-4-18-5-6-19(9-11(21)8-18)14-12-2-3-15-13(12)16-10-17-14/h2-3,10-11,20-21H,1,4-9H2,(H,15,16,17)/t11-/m1/s1
InChIKeyIRGPKJFPYXLUKX-LLVKDONJSA-N
XLogP-0.18
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol with MolForge

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Related Compounds

1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 74235912
(6S)-1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 99973204
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
CID 70704970
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
CID 98769968
4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70772825
2-[1-[(2-fluorophenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
CID 70717035
4-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 154794907
(2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol
CID 98774925

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol?
The IUPAC name of (6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol (CID 100597493) is (6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol.
What is the SMILES notation for (6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol?
The canonical SMILES for (6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol is OCCCN1CCN(c2ncnc3[nH]ccc23)C[C@H](O)C1.
What is the InChIKey of (6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol?
The InChIKey is IRGPKJFPYXLUKX-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N5O2/c20-7-1-4-18-5-6-19(9-11(21)8-18)14-12-2-3-15-13(12)16-10-17-14/h2-3,10-11,20-21H,1,4-9H2,(H,15,16,17)/t11-/m1/s1.
What are the key properties of (6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol?
(6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol has a molecular weight of 291.35 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol is sourced from PubChem (CID 100597493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).