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

C24H29N7O3S — CID 163290528

IUPAC2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCCNc1cc(Nc2ccc(N3CCOCC3)cc2)nc(SC)n1
InChIInChI=1S/C24H29N7O3S/c1-33-23-19(4-3-9-27-23)22(32)26-11-10-25-20-16-21(30-24(29-20)35-2)28-17-5-7-18(8-6-17)31-12-14-34-15-13-31/h3-9,16H,10-15H2,1-2H3,(H,26,32)(H2,25,28,29,30)
InChIKeyKKXQRHSQYUUCOI-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.02
Rot. Bonds10

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

2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 163290528) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
PubChem CID163290528
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCCNc1cc(Nc2ccc(N3CCOCC3)cc2)nc(SC)n1
InChIInChI=1S/C24H29N7O3S/c1-33-23-19(4-3-9-27-23)22(32)26-11-10-25-20-16-21(30-24(29-20)35-2)28-17-5-7-18(8-6-17)31-12-14-34-15-13-31/h3-9,16H,10-15H2,1-2H3,(H,26,32)(H2,25,28,29,30)
InChIKeyKKXQRHSQYUUCOI-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 2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide (CID 163290528) is 2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide is COc1ncccc1C(=O)NCCNc1cc(Nc2ccc(N3CCOCC3)cc2)nc(SC)n1.
What is the InChIKey of 2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is KKXQRHSQYUUCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-33-23-19(4-3-9-27-23)22(32)26-11-10-25-20-16-21(30-24(29-20)35-2)28-17-5-7-18(8-6-17)31-12-14-34-15-13-31/h3-9,16H,10-15H2,1-2H3,(H,26,32)(H2,25,28,29,30).
What are the key properties of 2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
2-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 2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 163290528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).