calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C25H33CaClN7O4PS+2 — CID 25167572

About calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 25167572) has the molecular formula C25H33CaClN7O4PS+2 and a molecular weight of 634.16 g/mol. Its IUPAC name is calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 25167572
• Molecular Formula: C25H33CaClN7O4PS+2
• Molecular Weight: 634.16 g/mol
• Exact Mass: 633.14
• IUPAC Name: calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: CCOP(=O)(CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1)OCC.[Ca+2]
• InChI: InChI=1S/C25H33ClN7O4PS.Ca/c1-5-36-38(35,37-6-2)16-32-10-12-33(13-11-32)22-14-21(28-18(4)29-22)30-25-27-15-20(39-25)24(34)31-23-17(3)8-7-9-19(23)26;/h7-9,14-15H,5-6,10-13,16H2,1-4H3,(H,31,34)(H,27,28,29,30);/q;+2
• InChIKey: UMIGKJACIFAYQV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.16
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 25167572) is calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is CCOP(=O)(CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1)OCC.[Ca+2].

What is the InChIKey of calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is UMIGKJACIFAYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN7O4PS.Ca/c1-5-36-38(35,37-6-2)16-32-10-12-33(13-11-32)22-14-21(28-18(4)29-22)30-25-27-15-20(39-25)24(34)31-23-17(3)8-7-9-19(23)26;/h7-9,14-15H,5-6,10-13,16H2,1-4H3,(H,31,34)(H,27,28,29,30);/q;+2.

What are the key properties of calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 634.16 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25167572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).