N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide

C49H58N10O4S2 — CID 142506376

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 142506376) has the molecular formula C49H58N10O4S2 and a molecular weight of 915.20 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 142506376
• Molecular Formula: C49H58N10O4S2
• Molecular Weight: 915.20 g/mol
• Exact Mass: 914.41
• IUPAC Name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide
• SMILES: Cc1cc(C)n(CCCNC(=O)C2=CC(S(=O)(=O)N3CCCC(c4cccc(-c5nc(NCc6ccccn6)c6c(C7=CCC(C)C=C7)csc6n5)n4)C3)=CCC2(C)N2CCOCC2)n1
• InChI: InChI=1S/C49H58N10O4S2/c1-33-14-16-36(17-15-33)40-32-64-48-44(40)46(52-30-38-11-5-6-20-50-38)54-45(55-48)43-13-7-12-42(53-43)37-10-8-22-58(31-37)65(61,62)39-18-19-49(4,57-24-26-63-27-25-57)41(29-39)47(60)51-21-9-23-59-35(3)28-34(2)56-59/h5-7,11-14,16-18,20,28-29,32-33,37H,8-10,15,19,21-27,30-31H2,1-4H3,(H,51,60)(H,52,54,55)
• InChIKey: RZSHCYANUKGIHZ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 160.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.20
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide (CID 142506376) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide is Cc1cc(C)n(CCCNC(=O)C2=CC(S(=O)(=O)N3CCCC(c4cccc(-c5nc(NCc6ccccn6)c6c(C7=CCC(C)C=C7)csc6n5)n4)C3)=CCC2(C)N2CCOCC2)n1.

What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide?

The InChIKey is RZSHCYANUKGIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N10O4S2/c1-33-14-16-36(17-15-33)40-32-64-48-44(40)46(52-30-38-11-5-6-20-50-38)54-45(55-48)43-13-7-12-42(53-43)37-10-8-22-58(31-37)65(61,62)39-18-19-49(4,57-24-26-63-27-25-57)41(29-39)47(60)51-21-9-23-59-35(3)28-34(2)56-59/h5-7,11-14,16-18,20,28-29,32-33,37H,8-10,15,19,21-27,30-31H2,1-4H3,(H,51,60)(H,52,54,55).

What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide?

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 915.20 g/mol, XLogP of 7.57, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-3-[3-[6-[5-(4-methylcyclohexa-1,5-dien-1-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]piperidin-1-yl]sulfonyl-6-morpholin-4-ylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142506376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).