5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile

C25H27N5O3 — CID 86580826

IUPAC5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
SMILESCOc1cc(OC)cc(-c2ccnc(Nc3ccc(N4CCC(CO)CC4)c(C#N)c3)n2)c1
InChIInChI=1S/C25H27N5O3/c1-32-21-12-18(13-22(14-21)33-2)23-5-8-27-25(29-23)28-20-3-4-24(19(11-20)15-26)30-9-6-17(16-31)7-10-30/h3-5,8,11-14,17,31H,6-7,9-10,16H2,1-2H3,(H,27,28,29)
InChIKeyDLNVSHSKZQFWAG-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.98
Rot. Bonds7

About 5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile

5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile (PubChem CID 86580826) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
PubChem CID86580826
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
SMILESCOc1cc(OC)cc(-c2ccnc(Nc3ccc(N4CCC(CO)CC4)c(C#N)c3)n2)c1
InChIInChI=1S/C25H27N5O3/c1-32-21-12-18(13-22(14-21)33-2)23-5-8-27-25(29-23)28-20-3-4-24(19(11-20)15-26)30-9-6-17(16-31)7-10-30/h3-5,8,11-14,17,31H,6-7,9-10,16H2,1-2H3,(H,27,28,29)
InChIKeyDLNVSHSKZQFWAG-UHFFFAOYSA-N
XLogP3.98
TPSA103.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 59588113
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CID 162138236
2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114773
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CID 10282225
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51357563
N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 71025276
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78320667
5-[[4-[2-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-(2-hydroxyethoxy)benzonitrile
CID 58377213
4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 158864698
2-(2-methoxyethylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 158926781
3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 56646631
4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide
CID 118620096

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile (CID 86580826) is 5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile is COc1cc(OC)cc(-c2ccnc(Nc3ccc(N4CCC(CO)CC4)c(C#N)c3)n2)c1.
What is the InChIKey of 5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The InChIKey is DLNVSHSKZQFWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-32-21-12-18(13-22(14-21)33-2)23-5-8-27-25(29-23)28-20-3-4-24(19(11-20)15-26)30-9-6-17(16-31)7-10-30/h3-5,8,11-14,17,31H,6-7,9-10,16H2,1-2H3,(H,27,28,29).
What are the key properties of 5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile?
5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 86580826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).