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

C25H30N8O3S — CID 145440843

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

4-[[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]amino]-2-(4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 145440843) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is 4-[[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]amino]-2-(4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]amino]-2-(4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 145440843
• Molecular Formula: C25H30N8O3S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.22
• IUPAC Name: 4-[[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]amino]-2-(4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cncc(N=S(C)(C)=O)c1
• InChI: InChI=1S/C25H30N8O3S/c1-4-9-27-24(34)22-17-28-25(30-18-5-7-21(8-6-18)33-10-12-36-13-11-33)31-23(22)29-19-14-20(16-26-15-19)32-37(2,3)35/h4-8,14-17H,1,9-13H2,2-3H3,(H,27,34)(H2,28,29,30,31)
• InChIKey: NKHKJMKBUVFGHX-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 133.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	3.47
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-[[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]amino]-2-(4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]amino]-2-(4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide (CID 145440843) is 4-[[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]amino]-2-(4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide.

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

The canonical SMILES for 4-[[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]amino]-2-(4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cncc(N=S(C)(C)=O)c1.

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

The InChIKey is NKHKJMKBUVFGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S/c1-4-9-27-24(34)22-17-28-25(30-18-5-7-21(8-6-18)33-10-12-36-13-11-33)31-23(22)29-19-14-20(16-26-15-19)32-37(2,3)35/h4-8,14-17H,1,9-13H2,2-3H3,(H,27,34)(H2,28,29,30,31).

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

4-[[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]amino]-2-(4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 522.64 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]amino]-2-(4-morpholin-4-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 145440843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).