N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide

C26H30N6O3S — CID 59491687

IUPACN-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide
SMILESCNC(=O)CCC(=O)Nc1ccc(Sc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1
InChIInChI=1S/C26H30N6O3S/c1-18-17-28-26(30-20-3-7-21(8-4-20)32-13-15-35-16-14-32)31-25(18)36-22-9-5-19(6-10-22)29-24(34)12-11-23(33)27-2/h3-10,17H,11-16H2,1-2H3,(H,27,33)(H,29,34)(H,28,30,31)
InChIKeyAJNUSCPKPKLXAI-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.98
Rot. Bonds9

About N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide

N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide (PubChem CID 59491687) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide.

Molecular Properties

Compound NameN-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide
PubChem CID59491687
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC NameN-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide
SMILESCNC(=O)CCC(=O)Nc1ccc(Sc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1
InChIInChI=1S/C26H30N6O3S/c1-18-17-28-26(30-20-3-7-21(8-4-20)32-13-15-35-16-14-32)31-25(18)36-22-9-5-19(6-10-22)29-24(34)12-11-23(33)27-2/h3-10,17H,11-16H2,1-2H3,(H,27,33)(H,29,34)(H,28,30,31)
InChIKeyAJNUSCPKPKLXAI-UHFFFAOYSA-N
XLogP3.98
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.98
H-Bond Donors ≤ 53
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

1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol
CID 91392705
N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 140634333
N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide
CID 143728289
N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491723
1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile
CID 59491547
(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 149173125
4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen
CID 143728275
(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491739
methyl 4-(4-morpholin-4-ylanilino)-4-oxobutanoate
CID 51985182
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 31235022
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide?
The IUPAC name of N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide (CID 59491687) is N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide.
What is the SMILES notation for N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide?
The canonical SMILES for N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide is CNC(=O)CCC(=O)Nc1ccc(Sc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1.
What is the InChIKey of N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide?
The InChIKey is AJNUSCPKPKLXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-18-17-28-26(30-20-3-7-21(8-4-20)32-13-15-35-16-14-32)31-25(18)36-22-9-5-19(6-10-22)29-24(34)12-11-23(33)27-2/h3-10,17H,11-16H2,1-2H3,(H,27,33)(H,29,34)(H,28,30,31).
What are the key properties of N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide?
N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide has a molecular weight of 506.63 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide is sourced from PubChem (CID 59491687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).