N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide

C22H26Cl2N8O5S — CID 138403242

About N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide

N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide (PubChem CID 138403242) has the molecular formula C22H26Cl2N8O5S and a molecular weight of 585.47 g/mol. Its IUPAC name is N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide.

Molecular Properties

• Compound Name: N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide
• PubChem CID: 138403242
• Molecular Formula: C22H26Cl2N8O5S
• Molecular Weight: 585.47 g/mol
• Exact Mass: 584.11
• IUPAC Name: N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide
• SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)CCS)ncn2)c1Cl
• InChI: InChI=1S/C22H26Cl2N8O5S/c1-31(22(35)29-20-18(23)13(36-2)8-14(37-3)19(20)24)16-9-15(25-11-26-16)28-21-12(27-17(34)4-7-38)10-32(30-21)5-6-33/h8-11,33,38H,4-7H2,1-3H3,(H,27,34)(H,29,35)(H,25,26,28,30)
• InChIKey: MKZUTWCYOQKDBL-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 155.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.47
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide?

The IUPAC name of N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide (CID 138403242) is N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide.

What is the SMILES notation for N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide?

The canonical SMILES for N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide is COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)CCS)ncn2)c1Cl.

What is the InChIKey of N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide?

The InChIKey is MKZUTWCYOQKDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N8O5S/c1-31(22(35)29-20-18(23)13(36-2)8-14(37-3)19(20)24)16-9-15(25-11-26-16)28-21-12(27-17(34)4-7-38)10-32(30-21)5-6-33/h8-11,33,38H,4-7H2,1-3H3,(H,27,34)(H,29,35)(H,25,26,28,30).

What are the key properties of N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide?

N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide has a molecular weight of 585.47 g/mol, XLogP of 3.66, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]-3-sulfanylpropanamide is sourced from PubChem (CID 138403242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).