2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide

C31H30N10O2 — CID 24767908

IUPAC2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
SMILESCOc1ccccc1CCNc1nc(Nc2ccc3ncccc3c2)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1
InChIInChI=1S/C31H30N10O2/c1-43-26-9-3-2-6-19(26)12-15-35-29-39-30(37-22-10-11-24-20(16-22)7-4-13-33-24)41-31(40-29)38-25(27(32)42)17-21-18-36-28-23(21)8-5-14-34-28/h2-11,13-14,16,18,25H,12,15,17H2,1H3,(H2,32,42)(H,34,36)(H3,35,37,38,39,40,41)
InChIKeyOMWYORTUSDNQOK-UHFFFAOYSA-N
MW574.65 g/mol
LogP4.21
Rot. Bonds12

About 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide

2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide (PubChem CID 24767908) has the molecular formula C31H30N10O2 and a molecular weight of 574.65 g/mol. Its IUPAC name is 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide.

Molecular Properties

Compound Name2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
PubChem CID24767908
Molecular FormulaC31H30N10O2
Molecular Weight574.65 g/mol
Exact Mass574.26
IUPAC Name2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
SMILESCOc1ccccc1CCNc1nc(Nc2ccc3ncccc3c2)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1
InChIInChI=1S/C31H30N10O2/c1-43-26-9-3-2-6-19(26)12-15-35-29-39-30(37-22-10-11-24-20(16-22)7-4-13-33-24)41-31(40-29)38-25(27(32)42)17-21-18-36-28-23(21)8-5-14-34-28/h2-11,13-14,16,18,25H,12,15,17H2,1H3,(H2,32,42)(H,34,36)(H3,35,37,38,39,40,41)
InChIKeyOMWYORTUSDNQOK-UHFFFAOYSA-N
XLogP4.21
TPSA168.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?
The IUPAC name of 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide (CID 24767908) is 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide.
What is the SMILES notation for 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?
The canonical SMILES for 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide is COc1ccccc1CCNc1nc(Nc2ccc3ncccc3c2)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1.
What is the InChIKey of 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?
The InChIKey is OMWYORTUSDNQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N10O2/c1-43-26-9-3-2-6-19(26)12-15-35-29-39-30(37-22-10-11-24-20(16-22)7-4-13-33-24)41-31(40-29)38-25(27(32)42)17-21-18-36-28-23(21)8-5-14-34-28/h2-11,13-14,16,18,25H,12,15,17H2,1H3,(H2,32,42)(H,34,36)(H3,35,37,38,39,40,41).
What are the key properties of 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?
2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide has a molecular weight of 574.65 g/mol, XLogP of 4.21, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide is sourced from PubChem (CID 24767908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).