N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C28H36N10O2 — CID 137380708

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 137380708) has the molecular formula C28H36N10O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 137380708
• Molecular Formula: C28H36N10O2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.30
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4cnc(C)cc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H36N10O2/c1-9-26(39)31-20-15-21(24(40-8)16-23(20)37(7)13-12-35(3)4)32-28-29-11-10-25(33-28)38-22-14-18(2)30-17-19(22)27(34-38)36(5)6/h9-11,14-17H,1,12-13H2,2-8H3,(H,31,39)(H,29,32,33)
• InChIKey: GGJXUTVLGRJXKX-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 116.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 137380708) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4cnc(C)cc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is GGJXUTVLGRJXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N10O2/c1-9-26(39)31-20-15-21(24(40-8)16-23(20)37(7)13-12-35(3)4)32-28-29-11-10-25(33-28)38-22-14-18(2)30-17-19(22)27(34-38)36(5)6/h9-11,14-17H,1,12-13H2,2-8H3,(H,31,39)(H,29,32,33).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 544.66 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 137380708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).