7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide

C54H60ClN13O3 — CID 123781753

About 7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide

7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 123781753) has the molecular formula C54H60ClN13O3 and a molecular weight of 974.61 g/mol. Its IUPAC name is 7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide
• PubChem CID: 123781753
• Molecular Formula: C54H60ClN13O3
• Molecular Weight: 974.61 g/mol
• Exact Mass: 973.46
• IUPAC Name: 7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=C)Nc1cccc(-c2cn(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc23)c1.C=CC(=O)Nc1cccc(Oc2cc(Nc3ncc(N4CCN(C)CC4)cc3C)ncc2Cl)c1
• InChI: InChI=1S/C29H33N7O.C25H27ClN6O2/c1-6-20(2)31-22-9-7-8-21(16-22)24-19-35(4)26-18-30-29(33-28(24)26)32-25-11-10-23(17-27(25)37-5)36-14-12-34(3)13-15-36;1-4-24(33)29-18-6-5-7-20(13-18)34-22-14-23(27-16-21(22)26)30-25-17(2)12-19(15-28-25)32-10-8-31(3)9-11-32/h6-11,16-19,31H,1-2,12-15H2,3-5H3,(H,30,32,33);4-7,12-16H,1,8-11H2,2-3H3,(H,29,33)(H,27,28,30)
• InChIKey: AIYAAVSAPPEWCP-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 153.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.61
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide?

The IUPAC name of 7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide (CID 123781753) is 7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for 7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for 7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide is C=CC(=C)Nc1cccc(-c2cn(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc23)c1.C=CC(=O)Nc1cccc(Oc2cc(Nc3ncc(N4CCN(C)CC4)cc3C)ncc2Cl)c1.

What is the InChIKey of 7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide?

The InChIKey is AIYAAVSAPPEWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O.C25H27ClN6O2/c1-6-20(2)31-22-9-7-8-21(16-22)24-19-35(4)26-18-30-29(33-28(24)26)32-25-11-10-23(17-27(25)37-5)36-14-12-34(3)13-15-36;1-4-24(33)29-18-6-5-7-20(13-18)34-22-14-23(27-16-21(22)26)30-25-17(2)12-19(15-28-25)32-10-8-31(3)9-11-32/h6-11,16-19,31H,1-2,12-15H2,3-5H3,(H,30,32,33);4-7,12-16H,1,8-11H2,2-3H3,(H,29,33)(H,27,28,30).

What are the key properties of 7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide?

7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 974.61 g/mol, XLogP of 10.10, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(buta-1,3-dien-2-ylamino)phenyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-2-amine;N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 123781753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).