1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione

C30H27N9O3S — CID 24874966

IUPAC1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4ncnc5cc(-c6ccccc6)sc45)C[C@H]3C)c12
InChIInChI=1S/C30H27N9O3S/c1-17-14-37(29-27-21(33-15-34-29)11-23(43-27)19-7-5-4-6-8-19)9-10-38(17)30(41)26(40)20-12-31-25-24(20)22(42-3)13-32-28(25)39-16-35-18(2)36-39/h4-8,11-13,15-17,31H,9-10,14H2,1-3H3/t17-/m1/s1
InChIKeyUVVNGBXGZRMRTO-QGZVFWFLSA-N
MW593.67 g/mol
LogP4.05
Rot. Bonds6

About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 24874966) has the molecular formula C30H27N9O3S and a molecular weight of 593.67 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione
PubChem CID24874966
Molecular FormulaC30H27N9O3S
Molecular Weight593.67 g/mol
Exact Mass593.20
IUPAC Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4ncnc5cc(-c6ccccc6)sc45)C[C@H]3C)c12
InChIInChI=1S/C30H27N9O3S/c1-17-14-37(29-27-21(33-15-34-29)11-23(43-27)19-7-5-4-6-8-19)9-10-38(17)30(41)26(40)20-12-31-25-24(20)22(42-3)13-32-28(25)39-16-35-18(2)36-39/h4-8,11-13,15-17,31H,9-10,14H2,1-3H3/t17-/m1/s1
InChIKeyUVVNGBXGZRMRTO-QGZVFWFLSA-N
XLogP4.05
TPSA135.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione (CID 24874966) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4ncnc5cc(-c6ccccc6)sc45)C[C@H]3C)c12.
What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is UVVNGBXGZRMRTO-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H27N9O3S/c1-17-14-37(29-27-21(33-15-34-29)11-23(43-27)19-7-5-4-6-8-19)9-10-38(17)30(41)26(40)20-12-31-25-24(20)22(42-3)13-32-28(25)39-16-35-18(2)36-39/h4-8,11-13,15-17,31H,9-10,14H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione?
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 593.67 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 24874966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).