N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide

C27H33N5O2 — CID 122287620

IUPACN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1
InChIInChI=1S/C27H33N5O2/c1-3-4-7-18-34-24-14-8-21(9-15-24)26(33)29-22-10-12-23(13-11-22)30-27-28-20(2)19-25(31-27)32-16-5-6-17-32/h8-15,19H,3-7,16-18H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyHHLRGFYZCSVLKW-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.95
Rot. Bonds10

About N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide

N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide (PubChem CID 122287620) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide
PubChem CID122287620
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1
InChIInChI=1S/C27H33N5O2/c1-3-4-7-18-34-24-14-8-21(9-15-24)26(33)29-22-10-12-23(13-11-22)30-27-28-20(2)19-25(31-27)32-16-5-6-17-32/h8-15,19H,3-7,16-18H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyHHLRGFYZCSVLKW-UHFFFAOYSA-N
XLogP5.95
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478347
3,4-dimethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478293
4-(dimethylamino)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287578
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122287881
6-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]pyridine-3-carboxamide
CID 122287660
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide
CID 27621694
3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287581
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 71451908
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478435
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-4-pentoxybenzamide
CID 122295213
3,4-diethoxy-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27655731

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide?
The IUPAC name of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide (CID 122287620) is N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide?
The canonical SMILES for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1.
What is the InChIKey of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide?
The InChIKey is HHLRGFYZCSVLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-3-4-7-18-34-24-14-8-21(9-15-24)26(33)29-22-10-12-23(13-11-22)30-27-28-20(2)19-25(31-27)32-16-5-6-17-32/h8-15,19H,3-7,16-18H2,1-2H3,(H,29,33)(H,28,30,31).
What are the key properties of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide?
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide has a molecular weight of 459.59 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide is sourced from PubChem (CID 122287620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).