3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid

C29H25N7O3 — CID 66632293

IUPAC3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid
SMILESCc1c(-c2ccccn2)nc2c(C(=O)O)cccc2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1
InChIInChI=1S/C29H25N7O3/c1-18-26(20-5-4-6-21(29(37)38)28(20)35-27(18)23-7-2-3-8-32-23)34-24-13-25(36-9-11-39-12-10-36)33-16-22(24)19-14-30-17-31-15-19/h2-8,13-17H,9-12H2,1H3,(H,37,38)(H,33,34,35)
InChIKeyKODHLWSCYMEOSA-UHFFFAOYSA-N
MW519.57 g/mol
LogP4.74
Rot. Bonds6

About 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid

3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid (PubChem CID 66632293) has the molecular formula C29H25N7O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid
PubChem CID66632293
Molecular FormulaC29H25N7O3
Molecular Weight519.57 g/mol
Exact Mass519.20
IUPAC Name3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid
SMILESCc1c(-c2ccccn2)nc2c(C(=O)O)cccc2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1
InChIInChI=1S/C29H25N7O3/c1-18-26(20-5-4-6-21(29(37)38)28(20)35-27(18)23-7-2-3-8-32-23)34-24-13-25(36-9-11-39-12-10-36)33-16-22(24)19-14-30-17-31-15-19/h2-8,13-17H,9-12H2,1H3,(H,37,38)(H,33,34,35)
InChIKeyKODHLWSCYMEOSA-UHFFFAOYSA-N
XLogP4.74
TPSA126.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid?
The IUPAC name of 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid (CID 66632293) is 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid?
The canonical SMILES for 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid is Cc1c(-c2ccccn2)nc2c(C(=O)O)cccc2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.
What is the InChIKey of 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid?
The InChIKey is KODHLWSCYMEOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O3/c1-18-26(20-5-4-6-21(29(37)38)28(20)35-27(18)23-7-2-3-8-32-23)34-24-13-25(36-9-11-39-12-10-36)33-16-22(24)19-14-30-17-31-15-19/h2-8,13-17H,9-12H2,1H3,(H,37,38)(H,33,34,35).
What are the key properties of 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid?
3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid has a molecular weight of 519.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid is sourced from PubChem (CID 66632293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).