4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide

C24H32N6O4 — CID 126514117

IUPAC4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(N)=O)c(C(O)C=C(C)C)n1
InChIInChI=1S/C24H32N6O4/c1-14(2)11-19(31)21-17(22(25)32)13-26-24(29-21)28-18-6-5-15(12-20(18)34-4)23(33)27-16-7-9-30(3)10-8-16/h5-6,11-13,16,19,31H,7-10H2,1-4H3,(H2,25,32)(H,27,33)(H,26,28,29)
InChIKeyVUOXQBKTGJXKCZ-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.15
Rot. Bonds8

About 4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide

4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide (PubChem CID 126514117) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide
PubChem CID126514117
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Name4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(N)=O)c(C(O)C=C(C)C)n1
InChIInChI=1S/C24H32N6O4/c1-14(2)11-19(31)21-17(22(25)32)13-26-24(29-21)28-18-6-5-15(12-20(18)34-4)23(33)27-16-7-9-30(3)10-8-16/h5-6,11-13,16,19,31H,7-10H2,1-4H3,(H2,25,32)(H,27,33)(H,26,28,29)
InChIKeyVUOXQBKTGJXKCZ-UHFFFAOYSA-N
XLogP2.15
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 134426640
2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
CID 123549057
ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 67203280
3-methoxy-4-[[4-[[(1S,2S)-2-(3-methoxy-2-oxopropyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58200983
4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 146407442
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
4-[[4-[2-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525317
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide
CID 11489338
4-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 163818079
CID 89070558
CID 89070558
4-hydroxy-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 110463703
4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 172634225

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide (CID 126514117) is 4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(N)=O)c(C(O)C=C(C)C)n1.
What is the InChIKey of 4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide?
The InChIKey is VUOXQBKTGJXKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-14(2)11-19(31)21-17(22(25)32)13-26-24(29-21)28-18-6-5-15(12-20(18)34-4)23(33)27-16-7-9-30(3)10-8-16/h5-6,11-13,16,19,31H,7-10H2,1-4H3,(H2,25,32)(H,27,33)(H,26,28,29).
What are the key properties of 4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide?
4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 126514117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).