[4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone

C27H28N4O4 — CID 134296346

IUPAC[4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone
SMILESC[C@@H](O)[C@@H]1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4)c23)CO1
InChIInChI=1S/C27H28N4O4/c1-17(32)23-9-5-6-19(15-34-23)31-27-24-22(14-28-26(24)29-16-30-27)25(33)18-10-12-21(13-11-18)35-20-7-3-2-4-8-20/h2-4,7-8,10-14,16-17,19,23,32H,5-6,9,15H2,1H3,(H2,28,29,30,31)/t17-,19-,23+/m1/s1
InChIKeyHAUGUZQOTAABBU-BOCKYXSRSA-N
MW472.55 g/mol
LogP4.71
Rot. Bonds7

About [4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone

[4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone (PubChem CID 134296346) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is [4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone
PubChem CID134296346
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name[4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone
SMILESC[C@@H](O)[C@@H]1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4)c23)CO1
InChIInChI=1S/C27H28N4O4/c1-17(32)23-9-5-6-19(15-34-23)31-27-24-22(14-28-26(24)29-16-30-27)25(33)18-10-12-21(13-11-18)35-20-7-3-2-4-8-20/h2-4,7-8,10-14,16-17,19,23,32H,5-6,9,15H2,1H3,(H2,28,29,30,31)/t17-,19-,23+/m1/s1
InChIKeyHAUGUZQOTAABBU-BOCKYXSRSA-N
XLogP4.71
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone with MolForge

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Related Compounds

2-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]isoindole-1,3-dione
CID 134283422
1-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907
methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate
CID 134283040
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326
oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone
CID 134282866
1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one
CID 159174907
4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide
CID 134283153
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580630
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580600
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283521
2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 134283021
acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate
CID 161047385

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone?
The IUPAC name of [4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone (CID 134296346) is [4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone.
What is the SMILES notation for [4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone?
The canonical SMILES for [4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone is C[C@@H](O)[C@@H]1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4)c23)CO1.
What is the InChIKey of [4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone?
The InChIKey is HAUGUZQOTAABBU-BOCKYXSRSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17(32)23-9-5-6-19(15-34-23)31-27-24-22(14-28-26(24)29-16-30-27)25(33)18-10-12-21(13-11-18)35-20-7-3-2-4-8-20/h2-4,7-8,10-14,16-17,19,23,32H,5-6,9,15H2,1H3,(H2,28,29,30,31)/t17-,19-,23+/m1/s1.
What are the key properties of [4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone?
[4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone has a molecular weight of 472.55 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 134296346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).