2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione

C26H26N6O3 — CID 90052909

IUPAC2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
SMILESCCCNc1nc(Nc2ccnc(OC)c2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H26N6O3/c1-3-13-28-23-18(17-29-26(31-23)30-19-12-14-27-22(16-19)35-2)9-5-4-8-15-32-24(33)20-10-6-7-11-21(20)25(32)34/h6-7,10-12,14,16-17H,3-4,8,13,15H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyRIFJAFAWSSQTDX-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.87
Rot. Bonds9

About 2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione

2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione (PubChem CID 90052909) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
PubChem CID90052909
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
SMILESCCCNc1nc(Nc2ccnc(OC)c2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H26N6O3/c1-3-13-28-23-18(17-29-26(31-23)30-19-12-14-27-22(16-19)35-2)9-5-4-8-15-32-24(33)20-10-6-7-11-21(20)25(32)34/h6-7,10-12,14,16-17H,3-4,8,13,15H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyRIFJAFAWSSQTDX-UHFFFAOYSA-N
XLogP3.87
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile
CID 90052772
2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
CID 90052313
4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 158718491
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90052837
2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
CID 90053200
4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
CID 123490766
(2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide
CID 140666478
(2S,4S)-1-[4-(dimethylamino)but-2-enoyl]-4-hydroxy-N-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 123618715
tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
CID 90053164
5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 90052152
4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
CID 90052269
tert-butyl (2S)-2-[5-[2-[(3-fluoro-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
CID 90052976

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione (CID 90052909) is 2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione is CCCNc1nc(Nc2ccnc(OC)c2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?
The InChIKey is RIFJAFAWSSQTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-3-13-28-23-18(17-29-26(31-23)30-19-12-14-27-22(16-19)35-2)9-5-4-8-15-32-24(33)20-10-6-7-11-21(20)25(32)34/h6-7,10-12,14,16-17H,3-4,8,13,15H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?
2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione has a molecular weight of 470.53 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 90052909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).