N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

C64H71N18O5+ — CID 164539423

About N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 164539423) has the molecular formula C64H71N18O5+ and a molecular weight of 1172.39 g/mol. Its IUPAC name is N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 164539423
• Molecular Formula: C64H71N18O5+
• Molecular Weight: 1172.39 g/mol
• Exact Mass: 1171.58
• IUPAC Name: N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
• SMILES: C=CC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCC([n+]7cnc(N8CCOCC8)c8cc(-c9ccc(NC(=O)Nc%10cc(N%11CC(NC(=O)/C=C/CN%12CCC%12)C%11)ccn%10)cc9)[nH]c87)CC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C64H70N18O5/c1-2-57(83)70-47-6-3-23-78(37-47)36-42-16-20-65-55(32-42)63(85)72-45-12-8-43(9-13-45)53-34-51-59(74-53)67-40-68-60(51)79-26-18-49(19-27-79)82-41-69-61(80-28-30-87-31-29-80)52-35-54(75-62(52)82)44-10-14-46(15-11-44)73-64(86)76-56-33-50(17-21-66-56)81-38-48(39-81)71-58(84)7-4-22-77-24-5-25-77/h2,4,7-17,20-21,32-35,40-41,47-49H,1,3,5-6,18-19,22-31,36-39H2,(H6,65,66,67,68,70,71,72,73,74,76,83,84,85,86)/p+1/b7-4+/t47-/m1/s1
• InChIKey: HNOINGOKCOGORI-IRUHDHBRSA-O
• XLogP: 6.65
• TPSA: 253.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1172.39
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (CID 164539423) is N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide is C=CC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCC([n+]7cnc(N8CCOCC8)c8cc(-c9ccc(NC(=O)Nc%10cc(N%11CC(NC(=O)/C=C/CN%12CCC%12)C%11)ccn%10)cc9)[nH]c87)CC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?

The InChIKey is HNOINGOKCOGORI-IRUHDHBRSA-O. The full InChI is InChI=1S/C64H70N18O5/c1-2-57(83)70-47-6-3-23-78(37-47)36-42-16-20-65-55(32-42)63(85)72-45-12-8-43(9-13-45)53-34-51-59(74-53)67-40-68-60(51)79-26-18-49(19-27-79)82-41-69-61(80-28-30-87-31-29-80)52-35-54(75-62(52)82)44-10-14-46(15-11-44)73-64(86)76-56-33-50(17-21-66-56)81-38-48(39-81)71-58(84)7-4-22-77-24-5-25-77/h2,4,7-17,20-21,32-35,40-41,47-49H,1,3,5-6,18-19,22-31,36-39H2,(H6,65,66,67,68,70,71,72,73,74,76,83,84,85,86)/p+1/b7-4+/t47-/m1/s1.

What are the key properties of N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?

N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 1172.39 g/mol, XLogP of 6.65, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[6-[4-[[4-[3-[[(E)-4-(azetidin-1-yl)but-2-enoyl]amino]azetidin-1-yl]-2-pyridinyl]carbamoylamino]phenyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 164539423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).