4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen

C26H37N9O2S — CID 145440777

About 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen

4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen (PubChem CID 145440777) has the molecular formula C26H37N9O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
• PubChem CID: 145440777
• Molecular Formula: C26H37N9O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.28
• IUPAC Name: 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
• SMILES: CC(C)NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(N=S(C)(C)=O)n1.[H][H]
• InChI: InChI=1S/C26H35N9O2S.H2/c1-18(2)28-25(36)21-17-27-26(29-19-9-11-20(12-10-19)35-15-13-34(3)14-16-35)32-24(21)31-22-7-6-8-23(30-22)33-38(4,5)37;/h6-12,17-18H,13-16H2,1-5H3,(H,28,36)(H2,27,29,30,31,32);1H
• InChIKey: WZLGSKOZSYEZDS-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 127.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	3.85
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?

The IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen (CID 145440777) is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen.

What is the SMILES notation for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?

The canonical SMILES for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen is CC(C)NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(N=S(C)(C)=O)n1.[H][H].

What is the InChIKey of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?

The InChIKey is WZLGSKOZSYEZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O2S.H2/c1-18(2)28-25(36)21-17-27-26(29-19-9-11-20(12-10-19)35-15-13-34(3)14-16-35)32-24(21)31-22-7-6-8-23(30-22)33-38(4,5)37;/h6-12,17-18H,13-16H2,1-5H3,(H,28,36)(H2,27,29,30,31,32);1H.

What are the key properties of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?

4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen has a molecular weight of 539.71 g/mol, XLogP of 3.85, 8 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-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen is sourced from PubChem (CID 145440777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).