ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C29H32N8O5S — CID 59684694

About ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 59684694) has the molecular formula C29H32N8O5S and a molecular weight of 604.69 g/mol. Its IUPAC name is ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 59684694
• Molecular Formula: C29H32N8O5S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.22
• IUPAC Name: ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(NC(=O)Nc4ccccn4)cc3)c(NC(C)CO)n2)cc1
• InChI: InChI=1S/C29H32N8O5S/c1-4-42-29(40)37-43(3,41)23-14-12-21(13-15-23)33-27-31-17-24(26(36-27)32-19(2)18-38)20-8-10-22(11-9-20)34-28(39)35-25-7-5-6-16-30-25/h5-17,19,38H,4,18H2,1-3H3,(H2,30,34,35,39)(H2,31,32,33,36)
• InChIKey: DZOSMBQEQGLIPF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 179.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 59684694) is ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(NC(=O)Nc4ccccn4)cc3)c(NC(C)CO)n2)cc1.

What is the InChIKey of ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is DZOSMBQEQGLIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O5S/c1-4-42-29(40)37-43(3,41)23-14-12-21(13-15-23)33-27-31-17-24(26(36-27)32-19(2)18-38)20-8-10-22(11-9-20)34-28(39)35-25-7-5-6-16-30-25/h5-17,19,38H,4,18H2,1-3H3,(H2,30,34,35,39)(H2,31,32,33,36).

What are the key properties of ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 604.69 g/mol, XLogP of 5.33, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 59684694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).