N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide

C43H49N13O5 — CID 144715078

About N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 144715078) has the molecular formula C43H49N13O5 and a molecular weight of 827.95 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 144715078
• Molecular Formula: C43H49N13O5
• Molecular Weight: 827.95 g/mol
• Exact Mass: 827.40
• IUPAC Name: N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(C)CC1Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1.C=CC(=O)Nc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)ccc1OCCN(C)C
• InChI: InChI=1S/C24H26N6O3.C19H23N7O2/c1-4-22(31)28-20-13-15(5-6-21(20)33-12-11-30(2)3)23-25-9-8-18(29-23)19-14-16-17(27-19)7-10-26-24(16)32;1-3-17(27)23-15-9-26(2)10-16(15)25-19-21-7-5-13(24-19)14-8-11-12(22-14)4-6-20-18(11)28/h4-6,8-9,13-14,27H,1,7,10-12H2,2-3H3,(H,26,32)(H,28,31);3,5,7-8,15-16,22H,1,4,6,9-10H2,2H3,(H,20,28)(H,23,27)(H,21,24,25)
• InChIKey: NHWNKURWGUVTTB-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 227.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.95
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide (CID 144715078) is N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(C)CC1Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1.C=CC(=O)Nc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)ccc1OCCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is NHWNKURWGUVTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3.C19H23N7O2/c1-4-22(31)28-20-13-15(5-6-21(20)33-12-11-30(2)3)23-25-9-8-18(29-23)19-14-16-17(27-19)7-10-26-24(16)32;1-3-17(27)23-15-9-26(2)10-16(15)25-19-21-7-5-13(24-19)14-8-11-12(22-14)4-6-20-18(11)28/h4-6,8-9,13-14,27H,1,7,10-12H2,2-3H3,(H,26,32)(H,28,31);3,5,7-8,15-16,22H,1,4,6,9-10H2,2H3,(H,20,28)(H,23,27)(H,21,24,25).

What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 827.95 g/mol, XLogP of 2.64, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide;N-[1-methyl-4-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 144715078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).