4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide

C26H32N8O3S — CID 145440766

About 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide

4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 145440766) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 145440766
• Molecular Formula: C26H32N8O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.23
• IUPAC Name: 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCOCC3)c(C)c2)nc1Nc1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C26H32N8O3S/c1-5-11-27-25(35)20-17-28-26(29-19-9-10-21(18(2)16-19)34-12-14-37-15-13-34)32-24(20)31-22-7-6-8-23(30-22)33-38(3,4)36/h5-10,16-17H,1,11-15H2,2-4H3,(H,27,35)(H2,28,29,30,31,32)
• InChIKey: SPAOUQSZIVROQM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 133.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide (CID 145440766) is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCOCC3)c(C)c2)nc1Nc1cccc(N=S(C)(C)=O)n1.

What is the InChIKey of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is SPAOUQSZIVROQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3S/c1-5-11-27-25(35)20-17-28-26(29-19-9-10-21(18(2)16-19)34-12-14-37-15-13-34)32-24(20)31-22-7-6-8-23(30-22)33-38(3,4)36/h5-10,16-17H,1,11-15H2,2-4H3,(H,27,35)(H2,28,29,30,31,32).

What are the key properties of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide?

4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-(3-methyl-4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 145440766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).