4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

C24H30N6O3S — CID 137417888

About 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine (PubChem CID 137417888) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
• PubChem CID: 137417888
• Molecular Formula: C24H30N6O3S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.21
• IUPAC Name: 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
• SMILES: COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)ccn2)cc1
• InChI: InChI=1S/C24H30N6O3S/c1-17-16-33-12-11-30(17)23-14-22(29-34(3,4)31)27-24(28-23)19-9-10-25-21(13-19)26-15-18-5-7-20(32-2)8-6-18/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H,25,26)/t17-/m1/s1
• InChIKey: DEQGMCIHEQQZGC-QGZVFWFLSA-N
• XLogP: 3.74
• TPSA: 101.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?

The IUPAC name of 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine (CID 137417888) is 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine.

What is the SMILES notation for 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?

The canonical SMILES for 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine is COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)ccn2)cc1.

What is the InChIKey of 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?

The InChIKey is DEQGMCIHEQQZGC-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-17-16-33-12-11-30(17)23-14-22(29-34(3,4)31)27-24(28-23)19-9-10-25-21(13-19)26-15-18-5-7-20(32-2)8-6-18/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H,25,26)/t17-/m1/s1.

What are the key properties of 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?

4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine has a molecular weight of 482.61 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 137417888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).