N-[4-[[4-[2-[4-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]cyclopropanecarboxamide

C52H65IN14O2 — CID 147416138

About N-[4-[[4-[2-[4-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]cyclopropanecarboxamide

N-[4-[[4-[2-[4-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]cyclopropanecarboxamide (PubChem CID 147416138) has the molecular formula C52H65IN14O2 and a molecular weight of 1045.09 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]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]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]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 147416138
• Molecular Formula: C52H65IN14O2
• Molecular Weight: 1045.09 g/mol
• Exact Mass: 1044.45
• 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]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]cyclopropanecarboxamide
• SMILES: CC1=INC(Nc2cc(NCCN3CCC(CCC(=O)Nc4ccc(Cc5nc(Nc6cc(C7CC7)[nH]n6)cc(N6CCC(C)CC6)n5)cc4)CC3)nc(Cc3ccc(NC(=O)C4CC4)cc3)n2)=C1
• InChI: InChI=1S/C52H65IN14O2/c1-33-17-24-67(25-18-33)50-32-47(61-49-30-42(64-65-49)38-8-9-38)59-45(62-50)29-37-3-12-40(13-4-37)55-51(68)16-7-35-19-22-66(23-20-35)26-21-54-43-31-46(60-48-27-34(2)53-63-48)58-44(57-43)28-36-5-14-41(15-6-36)56-52(69)39-10-11-39/h3-6,12-15,27,30-33,35,38-39,63H,7-11,16-26,28-29H2,1-2H3,(H,55,68)(H,56,69)(H2,54,57,58,60)(H2,59,61,62,64,65)
• InChIKey: DROKKMFMRPKWIQ-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 193.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1045.09
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]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]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]cyclopropanecarboxamide (CID 147416138) is N-[4-[[4-[2-[4-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]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]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]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]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]cyclopropanecarboxamide is CC1=INC(Nc2cc(NCCN3CCC(CCC(=O)Nc4ccc(Cc5nc(Nc6cc(C7CC7)[nH]n6)cc(N6CCC(C)CC6)n5)cc4)CC3)nc(Cc3ccc(NC(=O)C4CC4)cc3)n2)=C1.

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]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]cyclopropanecarboxamide?

The InChIKey is DROKKMFMRPKWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65IN14O2/c1-33-17-24-67(25-18-33)50-32-47(61-49-30-42(64-65-49)38-8-9-38)59-45(62-50)29-37-3-12-40(13-4-37)55-51(68)16-7-35-19-22-66(23-20-35)26-21-54-43-31-46(60-48-27-34(2)53-63-48)58-44(57-43)28-36-5-14-41(15-6-36)56-52(69)39-10-11-39/h3-6,12-15,27,30-33,35,38-39,63H,7-11,16-26,28-29H2,1-2H3,(H,55,68)(H,56,69)(H2,54,57,58,60)(H2,59,61,62,64,65).

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]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]cyclopropanecarboxamide?

N-[4-[[4-[2-[4-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]cyclopropanecarboxamide has a molecular weight of 1045.09 g/mol, XLogP of 8.85, 20 rotatable bonds, 7 hydrogen bond donors, and 13 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]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 147416138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).