5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide

C24H29N7O3S — CID 163290537

IUPAC5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
SMILESCOc1cncc(C(=O)NCCNc2cc(Nc3ccc(N4CCOCC4)cc3)nc(SC)n2)c1
InChIInChI=1S/C24H29N7O3S/c1-33-20-13-17(15-25-16-20)23(32)27-8-7-26-21-14-22(30-24(29-21)35-2)28-18-3-5-19(6-4-18)31-9-11-34-12-10-31/h3-6,13-16H,7-12H2,1-2H3,(H,27,32)(H2,26,28,29,30)
InChIKeyFKRYICKJPAVZSH-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.02
Rot. Bonds10

About 5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide

5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 163290537) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
PubChem CID163290537
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
SMILESCOc1cncc(C(=O)NCCNc2cc(Nc3ccc(N4CCOCC4)cc3)nc(SC)n2)c1
InChIInChI=1S/C24H29N7O3S/c1-33-20-13-17(15-25-16-20)23(32)27-8-7-26-21-14-22(30-24(29-21)35-2)28-18-3-5-19(6-4-18)31-9-11-34-12-10-31/h3-6,13-16H,7-12H2,1-2H3,(H,27,32)(H2,26,28,29,30)
InChIKeyFKRYICKJPAVZSH-UHFFFAOYSA-N
XLogP3.02
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide (CID 163290537) is 5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide is COc1cncc(C(=O)NCCNc2cc(Nc3ccc(N4CCOCC4)cc3)nc(SC)n2)c1.
What is the InChIKey of 5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is FKRYICKJPAVZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-33-20-13-17(15-25-16-20)23(32)27-8-7-26-21-14-22(30-24(29-21)35-2)28-18-3-5-19(6-4-18)31-9-11-34-12-10-31/h3-6,13-16H,7-12H2,1-2H3,(H,27,32)(H2,26,28,29,30).
What are the key properties of 5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 163290537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).