N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C50H61N15O2S2 — CID 142845382

About N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 142845382) has the molecular formula C50H61N15O2S2 and a molecular weight of 968.27 g/mol. Its IUPAC name is N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• PubChem CID: 142845382
• Molecular Formula: C50H61N15O2S2
• Molecular Weight: 968.27 g/mol
• Exact Mass: 967.46
• IUPAC Name: N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• SMILES: Cc1cc(Nc2cc(NCCN3CCC(CCC(=O)Nc4ccc(Sc5nc(Nc6cc(C7CC7)[nH]n6)cc(N6CCC(C)CC6)n5)cc4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
• InChI: InChI=1S/C50H61N15O2S2/c1-31-17-24-65(25-18-31)46-30-43(55-45-28-40(61-63-45)34-4-5-34)58-50(59-46)69-39-12-8-36(9-13-39)52-47(66)16-3-33-19-22-64(23-20-33)26-21-51-41-29-42(54-44-27-32(2)60-62-44)57-49(56-41)68-38-14-10-37(11-15-38)53-48(67)35-6-7-35/h8-15,27-31,33-35H,3-7,16-26H2,1-2H3,(H,52,66)(H,53,67)(H2,55,58,59,61,63)(H3,51,54,56,57,60,62)
• InChIKey: JTIIZZNCGUPENX-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 209.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	968.27
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 142845382) is N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(NCCN3CCC(CCC(=O)Nc4ccc(Sc5nc(Nc6cc(C7CC7)[nH]n6)cc(N6CCC(C)CC6)n5)cc4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.

What is the InChIKey of N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The InChIKey is JTIIZZNCGUPENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61N15O2S2/c1-31-17-24-65(25-18-31)46-30-43(55-45-28-40(61-63-45)34-4-5-34)58-50(59-46)69-39-12-8-36(9-13-39)52-47(66)16-3-33-19-22-64(23-20-33)26-21-51-41-29-42(54-44-27-32(2)60-62-44)57-49(56-41)68-38-14-10-37(11-15-38)53-48(67)35-6-7-35/h8-15,27-31,33-35H,3-7,16-26H2,1-2H3,(H,52,66)(H,53,67)(H2,55,58,59,61,63)(H3,51,54,56,57,60,62).

What are the key properties of N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 968.27 g/mol, XLogP of 9.82, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-[4-[3-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylanilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 142845382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).