1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one

C25H22FN5O2 — CID 162353914

IUPAC1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCN(C(=O)C=CF)C1
InChIInChI=1S/C25H22FN5O2/c26-12-10-22(32)30-13-11-18(14-30)31-15-21(23-24(27)28-16-29-25(23)31)17-6-8-20(9-7-17)33-19-4-2-1-3-5-19/h1-10,12,15-16,18H,11,13-14H2,(H2,27,28,29)
InChIKeyHKIWSJAAAKDVHZ-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.73
Rot. Bonds5

About 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one

1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one (PubChem CID 162353914) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one
PubChem CID162353914
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCN(C(=O)C=CF)C1
InChIInChI=1S/C25H22FN5O2/c26-12-10-22(32)30-13-11-18(14-30)31-15-21(23-24(27)28-16-29-25(23)31)17-6-8-20(9-7-17)33-19-4-2-1-3-5-19/h1-10,12,15-16,18H,11,13-14H2,(H2,27,28,29)
InChIKeyHKIWSJAAAKDVHZ-UHFFFAOYSA-N
XLogP4.73
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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)-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
(E)-2-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 71014104
2-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 71014105
(Z)-2-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 89188538
7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155558571
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 123163278
(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
3-[4-amino-6-carbamoyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylic acid
CID 90150392

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one (CID 162353914) is 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCN(C(=O)C=CF)C1.
What is the InChIKey of 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one?
The InChIKey is HKIWSJAAAKDVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c26-12-10-22(32)30-13-11-18(14-30)31-15-21(23-24(27)28-16-29-25(23)31)17-6-8-20(9-7-17)33-19-4-2-1-3-5-19/h1-10,12,15-16,18H,11,13-14H2,(H2,27,28,29).
What are the key properties of 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one?
1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one has a molecular weight of 443.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one is sourced from PubChem (CID 162353914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).