N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

C55H63N17O4 — CID 144908790

About N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 144908790) has the molecular formula C55H63N17O4 and a molecular weight of 1026.22 g/mol. Its IUPAC name is N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 144908790
• Molecular Formula: C55H63N17O4
• Molecular Weight: 1026.22 g/mol
• Exact Mass: 1025.52
• IUPAC Name: N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCN(C)Cc1cc(-c2cnc3c(ccn3C)c2)nc(Nc2cc(NC(=O)C=C)c(N(C)CCN3CCCC3)cc2OC)n1
• InChI: InChI=1S/C55H63N17O4/c1-10-49(73)61-41-27-43(64-54-59-34-58-51(66-54)38-25-36-15-19-71(7)53(36)57-32-38)47(75-8)29-45(41)68(4)21-20-67(3)33-39-26-40(37-24-35-14-18-70(6)52(35)56-31-37)63-55(60-39)65-44-28-42(62-50(74)11-2)46(30-48(44)76-9)69(5)22-23-72-16-12-13-17-72/h10-11,14-15,18-19,24-32,34H,1-2,12-13,16-17,20-23,33H2,3-9H3,(H,61,73)(H,62,74)(H,60,63,65)(H,58,59,64,66)
• InChIKey: MWTXFYXJAZCNMW-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 213.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.22
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (CID 144908790) is N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCN(C)Cc1cc(-c2cnc3c(ccn3C)c2)nc(Nc2cc(NC(=O)C=C)c(N(C)CCN3CCCC3)cc2OC)n1.

What is the InChIKey of N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is MWTXFYXJAZCNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63N17O4/c1-10-49(73)61-41-27-43(64-54-59-34-58-51(66-54)38-25-36-15-19-71(7)53(36)57-32-38)47(75-8)29-45(41)68(4)21-20-67(3)33-39-26-40(37-24-35-14-18-70(6)52(35)56-31-37)63-55(60-39)65-44-28-42(62-50(74)11-2)46(30-48(44)76-9)69(5)22-23-72-16-12-13-17-72/h10-11,14-15,18-19,24-32,34H,1-2,12-13,16-17,20-23,33H2,3-9H3,(H,61,73)(H,62,74)(H,60,63,65)(H,58,59,64,66).

What are the key properties of N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1026.22 g/mol, XLogP of 7.62, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-2-[2-[[2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(prop-2-enoylamino)anilino]-6-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 144908790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).