1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C29H31N11O3 — CID 127037929

IUPAC1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(nc(NCCN(C)C)nc4-c4ccccn4)C3)c12
InChIInChI=1S/C29H31N11O3/c1-17-34-16-40(37-17)27-25-23(22(43-4)14-33-27)19(13-32-25)26(41)28(42)39-11-8-18-21(15-39)35-29(31-10-12-38(2)3)36-24(18)20-7-5-6-9-30-20/h5-7,9,13-14,16,32H,8,10-12,15H2,1-4H3,(H,31,35,36)
InChIKeyWVIDPSWMNHJGEE-UHFFFAOYSA-N
MW581.64 g/mol
LogP2.05
Rot. Bonds9

About 1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 127037929) has the molecular formula C29H31N11O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID127037929
Molecular FormulaC29H31N11O3
Molecular Weight581.64 g/mol
Exact Mass581.26
IUPAC Name1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(nc(NCCN(C)C)nc4-c4ccccn4)C3)c12
InChIInChI=1S/C29H31N11O3/c1-17-34-16-40(37-17)27-25-23(22(43-4)14-33-27)19(13-32-25)26(41)28(42)39-11-8-18-21(15-39)35-29(31-10-12-38(2)3)36-24(18)20-7-5-6-9-30-20/h5-7,9,13-14,16,32H,8,10-12,15H2,1-4H3,(H,31,35,36)
InChIKeyWVIDPSWMNHJGEE-UHFFFAOYSA-N
XLogP2.05
TPSA159.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 127037929) is 1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(nc(NCCN(C)C)nc4-c4ccccn4)C3)c12.
What is the InChIKey of 1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is WVIDPSWMNHJGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N11O3/c1-17-34-16-40(37-17)27-25-23(22(43-4)14-33-27)19(13-32-25)26(41)28(42)39-11-8-18-21(15-39)35-29(31-10-12-38(2)3)36-24(18)20-7-5-6-9-30-20/h5-7,9,13-14,16,32H,8,10-12,15H2,1-4H3,(H,31,35,36).
What are the key properties of 1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 581.64 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)ethylamino]-4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 127037929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).