N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide

C25H25ClN6O3S — CID 156804697

About N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide

N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide (PubChem CID 156804697) has the molecular formula C25H25ClN6O3S and a molecular weight of 525.03 g/mol. Its IUPAC name is N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide
• PubChem CID: 156804697
• Molecular Formula: C25H25ClN6O3S
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.14
• IUPAC Name: N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1ccc2c(-c3nc(Nc4ccc(N=S(C)(C)=O)cc4OC)ncc3Cl)c[nH]c2c1
• InChI: InChI=1S/C25H25ClN6O3S/c1-5-23(33)28-12-15-6-8-17-18(13-27-21(17)10-15)24-19(26)14-29-25(31-24)30-20-9-7-16(11-22(20)35-2)32-36(3,4)34/h5-11,13-14,27H,1,12H2,2-4H3,(H,28,33)(H,29,30,31)
• InChIKey: RYKJQCDSCXMEGO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 121.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide?

The IUPAC name of N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide (CID 156804697) is N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide?

The canonical SMILES for N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc2c(-c3nc(Nc4ccc(N=S(C)(C)=O)cc4OC)ncc3Cl)c[nH]c2c1.

What is the InChIKey of N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide?

The InChIKey is RYKJQCDSCXMEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3S/c1-5-23(33)28-12-15-6-8-17-18(13-27-21(17)10-15)24-19(26)14-29-25(31-24)30-20-9-7-16(11-22(20)35-2)32-36(3,4)34/h5-11,13-14,27H,1,12H2,2-4H3,(H,28,33)(H,29,30,31).

What are the key properties of N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide?

N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide has a molecular weight of 525.03 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide is sourced from PubChem (CID 156804697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).