5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C26H26N6O2 — CID 130271158

IUPAC5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOCCCc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C26H26N6O2/c1-26(16-33)15-30-24-20(14-28)11-19(12-21(24)26)22-7-8-29-25(31-22)32-23-10-17(13-27)5-6-18(23)4-3-9-34-2/h5-8,10-12,30,33H,3-4,9,15-16H2,1-2H3,(H,29,31,32)
InChIKeyDNYWYHYUDDASSV-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.89
Rot. Bonds8

About 5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130271158) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130271158
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOCCCc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C26H26N6O2/c1-26(16-33)15-30-24-20(14-28)11-19(12-21(24)26)22-7-8-29-25(31-22)32-23-10-17(13-27)5-6-18(23)4-3-9-34-2/h5-8,10-12,30,33H,3-4,9,15-16H2,1-2H3,(H,29,31,32)
InChIKeyDNYWYHYUDDASSV-UHFFFAOYSA-N
XLogP3.89
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271264
3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 155110764
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
(3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271030
3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268908
tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate
CID 130270822
(3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270978
(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 138580757
(3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268788
(3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580778
5-[2-(2,5-dichloroanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270720
(3R)-5-[2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270832

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130271158) is 5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is COCCCc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1.
What is the InChIKey of 5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is DNYWYHYUDDASSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-26(16-33)15-30-24-20(14-28)11-19(12-21(24)26)22-7-8-29-25(31-22)32-23-10-17(13-27)5-6-18(23)4-3-9-34-2/h5-8,10-12,30,33H,3-4,9,15-16H2,1-2H3,(H,29,31,32).
What are the key properties of 5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 454.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130271158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).