4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide

C26H30N10O2S — CID 89191214

About 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide

4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide (PubChem CID 89191214) has the molecular formula C26H30N10O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide.

Molecular Properties

• Compound Name: 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide
• PubChem CID: 89191214
• Molecular Formula: C26H30N10O2S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.23
• IUPAC Name: 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3C(=S)Nc2ccc(C(=O)N3CCNCC3)cc2)cn1
• InChI: InChI=1S/C26H30N10O2S/c27-24-29-15-18(16-30-24)21-20-5-8-36(22(20)33-25(32-21)35-11-13-38-14-12-35)26(39)31-19-3-1-17(2-4-19)23(37)34-9-6-28-7-10-34/h1-4,15-16,28H,5-14H2,(H,31,39)(H2,27,29,30)
• InChIKey: FDCXSQSGXWLNQH-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 137.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide?

The IUPAC name of 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide (CID 89191214) is 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide.

What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide?

The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide is Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3C(=S)Nc2ccc(C(=O)N3CCNCC3)cc2)cn1.

What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide?

The InChIKey is FDCXSQSGXWLNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N10O2S/c27-24-29-15-18(16-30-24)21-20-5-8-36(22(20)33-25(32-21)35-11-13-38-14-12-35)26(39)31-19-3-1-17(2-4-19)23(37)34-9-6-28-7-10-34/h1-4,15-16,28H,5-14H2,(H,31,39)(H2,27,29,30).

What are the key properties of 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide?

4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide has a molecular weight of 546.66 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide is sourced from PubChem (CID 89191214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).