5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile

C26H28N8 — CID 123538759

IUPAC5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
SMILESC=C(c1cccc(Nc2nccc(-c3cnc(N4CCCC4)c(C#N)c3)n2)c1)N1CCNCC1
InChIInChI=1S/C26H28N8/c1-19(33-13-9-28-10-14-33)20-5-4-6-23(16-20)31-26-29-8-7-24(32-26)22-15-21(17-27)25(30-18-22)34-11-2-3-12-34/h4-8,15-16,18,28H,1-3,9-14H2,(H,29,31,32)
InChIKeyQOJRCINLAZNACV-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.63
Rot. Bonds6

About 5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile

5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 123538759) has the molecular formula C26H28N8 and a molecular weight of 452.57 g/mol. Its IUPAC name is 5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
PubChem CID123538759
Molecular FormulaC26H28N8
Molecular Weight452.57 g/mol
Exact Mass452.24
IUPAC Name5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
SMILESC=C(c1cccc(Nc2nccc(-c3cnc(N4CCCC4)c(C#N)c3)n2)c1)N1CCNCC1
InChIInChI=1S/C26H28N8/c1-19(33-13-9-28-10-14-33)20-5-4-6-23(16-20)31-26-29-8-7-24(32-26)22-15-21(17-27)25(30-18-22)34-11-2-3-12-34/h4-8,15-16,18,28H,1-3,9-14H2,(H,29,31,32)
InChIKeyQOJRCINLAZNACV-UHFFFAOYSA-N
XLogP3.63
TPSA93.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-fluoropyrrolidin-1-yl)-5-[2-[3-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 90356700
5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 144686765
5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 78322874
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78324428
(2S)-N-[5-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide
CID 90369680
3-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118620010
3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 56646631
5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 162138236
5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
CID 118619997
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78320667
2-(3-fluoropyrrolidin-1-yl)-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 118620110
4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine
CID 144686744

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 123538759) is 5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile is C=C(c1cccc(Nc2nccc(-c3cnc(N4CCCC4)c(C#N)c3)n2)c1)N1CCNCC1.
What is the InChIKey of 5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile?
The InChIKey is QOJRCINLAZNACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8/c1-19(33-13-9-28-10-14-33)20-5-4-6-23(16-20)31-26-29-8-7-24(32-26)22-15-21(17-27)25(30-18-22)34-11-2-3-12-34/h4-8,15-16,18,28H,1-3,9-14H2,(H,29,31,32).
What are the key properties of 5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile?
5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 452.57 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 123538759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).