(E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one

C28H29N5O3 — CID 90645796

IUPAC(E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC[C@H](n2ccc3ncnc(Oc4ccc(Oc5ccccc5)cc4)c32)C1
InChIInChI=1S/C28H29N5O3/c1-31(2)16-6-9-26(34)32-17-14-21(19-32)33-18-15-25-27(33)28(30-20-29-25)36-24-12-10-23(11-13-24)35-22-7-4-3-5-8-22/h3-13,15,18,20-21H,14,16-17,19H2,1-2H3/b9-6+/t21-/m0/s1
InChIKeyOACOEOMXRORVQN-JLXBBBJOSA-N
MW483.57 g/mol
LogP4.91
Rot. Bonds8

About (E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 90645796) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID90645796
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name(E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC[C@H](n2ccc3ncnc(Oc4ccc(Oc5ccccc5)cc4)c32)C1
InChIInChI=1S/C28H29N5O3/c1-31(2)16-6-9-26(34)32-17-14-21(19-32)33-18-15-25-27(33)28(30-20-29-25)36-24-12-10-23(11-13-24)35-22-7-4-3-5-8-22/h3-13,15,18,20-21H,14,16-17,19H2,1-2H3/b9-6+/t21-/m0/s1
InChIKeyOACOEOMXRORVQN-JLXBBBJOSA-N
XLogP4.91
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one with MolForge

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Related Compounds

1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 90646060
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697
(E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile
CID 90646419
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 71208910
tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 123793174
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 86719408
6-amino-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 78006688
1-[(3S,4S)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092952
(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde
CID 160747773
1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-4-(dimethylamino)but-2-en-1-one
CID 154154764

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one (CID 90645796) is (E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC[C@H](n2ccc3ncnc(Oc4ccc(Oc5ccccc5)cc4)c32)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is OACOEOMXRORVQN-JLXBBBJOSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-31(2)16-6-9-26(34)32-17-14-21(19-32)33-18-15-25-27(33)28(30-20-29-25)36-24-12-10-23(11-13-24)35-22-7-4-3-5-8-22/h3-13,15,18,20-21H,14,16-17,19H2,1-2H3/b9-6+/t21-/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 483.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 90645796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).