1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride

C56H59ClN18O6 — CID 164990045

About 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride

1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 164990045) has the molecular formula C56H59ClN18O6 and a molecular weight of 1115.66 g/mol. Its IUPAC name is 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride
• PubChem CID: 164990045
• Molecular Formula: C56H59ClN18O6
• Molecular Weight: 1115.66 g/mol
• Exact Mass: 1114.46
• IUPAC Name: 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)NC1CN(c2ccnc(NC(=O)Nc3ccc(-c4nc5c(N6CCOCC6)nccc5[nH]4)cc3)c2)C1.NC1CN(c2ccnc(NC(=O)Nc3ccc(-c4nc5c(N6CCOCC6)nccc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C28H29N9O3.C25H27N9O2.C3H3ClO/c1-2-24(38)31-20-16-37(17-20)21-7-9-29-23(15-21)34-28(39)32-19-5-3-18(4-6-19)26-33-22-8-10-30-27(25(22)35-26)36-11-13-40-14-12-36;26-17-14-34(15-17)19-5-7-27-21(13-19)31-25(35)29-18-3-1-16(2-4-18)23-30-20-6-8-28-24(22(20)32-23)33-9-11-36-12-10-33;1-2-3(4)5/h2-10,15,20H,1,11-14,16-17H2,(H,31,38)(H,33,35)(H2,29,32,34,39);1-8,13,17H,9-12,14-15,26H2,(H,30,32)(H2,27,29,31,35);2H,1H2
• InChIKey: GSKLLNRFOREZRE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 294.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1115.66
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride?

The IUPAC name of 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride (CID 164990045) is 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride.

What is the SMILES notation for 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride?

The canonical SMILES for 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)NC1CN(c2ccnc(NC(=O)Nc3ccc(-c4nc5c(N6CCOCC6)nccc5[nH]4)cc3)c2)C1.NC1CN(c2ccnc(NC(=O)Nc3ccc(-c4nc5c(N6CCOCC6)nccc5[nH]4)cc3)c2)C1.

What is the InChIKey of 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride?

The InChIKey is GSKLLNRFOREZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O3.C25H27N9O2.C3H3ClO/c1-2-24(38)31-20-16-37(17-20)21-7-9-29-23(15-21)34-28(39)32-19-5-3-18(4-6-19)26-33-22-8-10-30-27(25(22)35-26)36-11-13-40-14-12-36;26-17-14-34(15-17)19-5-7-27-21(13-19)31-25(35)29-18-3-1-16(2-4-18)23-30-20-6-8-28-24(22(20)32-23)33-9-11-36-12-10-33;1-2-3(4)5/h2-10,15,20H,1,11-14,16-17H2,(H,31,38)(H,33,35)(H2,29,32,34,39);1-8,13,17H,9-12,14-15,26H2,(H,30,32)(H2,27,29,31,35);2H,1H2.

What are the key properties of 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride?

1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1115.66 g/mol, XLogP of 6.58, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 164990045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).