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-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione

C31H29N9O3S — CID 24874925

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-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nc(C)nc5scc(-c6ccccc6)c45)C[C@H]3C)c12
InChIInChI=1S/C31H29N9O3S/c1-17-14-38(28-25-22(20-8-6-5-7-9-20)15-44-30(25)36-19(3)35-28)10-11-39(17)31(42)27(41)21-12-32-26-24(21)23(43-4)13-33-29(26)40-16-34-18(2)37-40/h5-9,12-13,15-17,32H,10-11,14H2,1-4H3/t17-/m1/s1
InChIKeyNUSQSVKAZQYTND-QGZVFWFLSA-N
MW607.70 g/mol
LogP4.36
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-(2-methyl-5-phenylthieno[2,3-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-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 24874925) has the molecular formula C31H29N9O3S and a molecular weight of 607.70 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-(2-methyl-5-phenylthieno[2,3-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-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione
PubChem CID24874925
Molecular FormulaC31H29N9O3S
Molecular Weight607.70 g/mol
Exact Mass607.21
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-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nc(C)nc5scc(-c6ccccc6)c45)C[C@H]3C)c12
InChIInChI=1S/C31H29N9O3S/c1-17-14-38(28-25-22(20-8-6-5-7-9-20)15-44-30(25)36-19(3)35-28)10-11-39(17)31(42)27(41)21-12-32-26-24(21)23(43-4)13-33-29(26)40-16-34-18(2)37-40/h5-9,12-13,15-17,32H,10-11,14H2,1-4H3/t17-/m1/s1
InChIKeyNUSQSVKAZQYTND-QGZVFWFLSA-N
XLogP4.36
TPSA135.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 54.36
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-(2-methyl-5-phenylthieno[2,3-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-(2-methyl-5-phenylthieno[2,3-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-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione (CID 24874925) 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-(2-methyl-5-phenylthieno[2,3-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-(2-methyl-5-phenylthieno[2,3-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-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nc(C)nc5scc(-c6ccccc6)c45)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-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is NUSQSVKAZQYTND-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H29N9O3S/c1-17-14-38(28-25-22(20-8-6-5-7-9-20)15-44-30(25)36-19(3)35-28)10-11-39(17)31(42)27(41)21-12-32-26-24(21)23(43-4)13-33-29(26)40-16-34-18(2)37-40/h5-9,12-13,15-17,32H,10-11,14H2,1-4H3/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-(2-methyl-5-phenylthieno[2,3-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-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 607.70 g/mol, XLogP of 4.36, 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-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 24874925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).