2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid

C31H27N7O3S — CID 146299409

IUPAC2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
SMILESCc1c(Nc2nccc3nccnc23)cccc1-c1cccc2c1CCN2C(=O)c1nc2c(s1)CN(CC(=O)O)CC2
InChIInChI=1S/C31H27N7O3S/c1-18-19(4-2-6-22(18)35-29-28-24(8-11-34-29)32-12-13-33-28)20-5-3-7-25-21(20)9-15-38(25)31(41)30-36-23-10-14-37(17-27(39)40)16-26(23)42-30/h2-8,11-13H,9-10,14-17H2,1H3,(H,34,35)(H,39,40)
InChIKeyHFJJEGCPUYJBSU-UHFFFAOYSA-N
MW577.67 g/mol
LogP4.85
Rot. Bonds6

About 2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid

2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid (PubChem CID 146299409) has the molecular formula C31H27N7O3S and a molecular weight of 577.67 g/mol. Its IUPAC name is 2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
PubChem CID146299409
Molecular FormulaC31H27N7O3S
Molecular Weight577.67 g/mol
Exact Mass577.19
IUPAC Name2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
SMILESCc1c(Nc2nccc3nccnc23)cccc1-c1cccc2c1CCN2C(=O)c1nc2c(s1)CN(CC(=O)O)CC2
InChIInChI=1S/C31H27N7O3S/c1-18-19(4-2-6-22(18)35-29-28-24(8-11-34-29)32-12-13-33-28)20-5-3-7-25-21(20)9-15-38(25)31(41)30-36-23-10-14-37(17-27(39)40)16-26(23)42-30/h2-8,11-13H,9-10,14-17H2,1H3,(H,34,35)(H,39,40)
InChIKeyHFJJEGCPUYJBSU-UHFFFAOYSA-N
XLogP4.85
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.67
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid (CID 146299409) is 2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid is Cc1c(Nc2nccc3nccnc23)cccc1-c1cccc2c1CCN2C(=O)c1nc2c(s1)CN(CC(=O)O)CC2.
What is the InChIKey of 2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid?
The InChIKey is HFJJEGCPUYJBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O3S/c1-18-19(4-2-6-22(18)35-29-28-24(8-11-34-29)32-12-13-33-28)20-5-3-7-25-21(20)9-15-38(25)31(41)30-36-23-10-14-37(17-27(39)40)16-26(23)42-30/h2-8,11-13H,9-10,14-17H2,1H3,(H,34,35)(H,39,40).
What are the key properties of 2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid?
2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid has a molecular weight of 577.67 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid is sourced from PubChem (CID 146299409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).