[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol

C12H16N4O2 — CID 70704970

IUPAC[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
SMILESOCC1COCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C12H16N4O2/c17-6-9-5-16(3-4-18-7-9)12-10-1-2-13-11(10)14-8-15-12/h1-2,8-9,17H,3-7H2,(H,13,14,15)
InChIKeyVJOKAKWOIZIDMG-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.40
Rot. Bonds2

About [4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol

[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol (PubChem CID 70704970) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is [4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol.

Molecular Properties

Compound Name[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
PubChem CID70704970
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
SMILESOCC1COCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C12H16N4O2/c17-6-9-5-16(3-4-18-7-9)12-10-1-2-13-11(10)14-8-15-12/h1-2,8-9,17H,3-7H2,(H,13,14,15)
InChIKeyVJOKAKWOIZIDMG-UHFFFAOYSA-N
XLogP0.40
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine
CID 143698287
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile
CID 141383930
4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 138000891
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
oxolan-3-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 57477347
[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol
CID 175667967
[(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol
CID 175668023
2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
CID 56873508
(6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 100597493
1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 162027678
N-(oxan-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 165431568
(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 [4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol?
The IUPAC name of [4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol (CID 70704970) is [4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol.
What is the SMILES notation for [4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol?
The canonical SMILES for [4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol is OCC1COCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of [4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol?
The InChIKey is VJOKAKWOIZIDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c17-6-9-5-16(3-4-18-7-9)12-10-1-2-13-11(10)14-8-15-12/h1-2,8-9,17H,3-7H2,(H,13,14,15).
What are the key properties of [4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol?
[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol has a molecular weight of 248.29 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol is sourced from PubChem (CID 70704970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).