3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C25H28N4O3 — CID 118598197

IUPAC3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCC(C)c1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)nc1
InChIInChI=1S/C25H28N4O3/c1-16(2)17-4-7-24(28-13-17)29(3)19-5-6-20-18(9-11-32-23(20)12-19)14-27-22-15-26-10-8-21(22)25(30)31/h4-8,10,12-13,15-16,18,27H,9,11,14H2,1-3H3,(H,30,31)/t18-/m0/s1
InChIKeyLHUSYQGRIJDISO-SFHVURJKSA-N
MW432.52 g/mol
LogP5.04
Rot. Bonds7

About 3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118598197) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118598197
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCC(C)c1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)nc1
InChIInChI=1S/C25H28N4O3/c1-16(2)17-4-7-24(28-13-17)29(3)19-5-6-20-18(9-11-32-23(20)12-19)14-27-22-15-26-10-8-21(22)25(30)31/h4-8,10,12-13,15-16,18,27H,9,11,14H2,1-3H3,(H,30,31)/t18-/m0/s1
InChIKeyLHUSYQGRIJDISO-SFHVURJKSA-N
XLogP5.04
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118598197) is 3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is CC(C)c1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)nc1.
What is the InChIKey of 3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is LHUSYQGRIJDISO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16(2)17-4-7-24(28-13-17)29(3)19-5-6-20-18(9-11-32-23(20)12-19)14-27-22-15-26-10-8-21(22)25(30)31/h4-8,10,12-13,15-16,18,27H,9,11,14H2,1-3H3,(H,30,31)/t18-/m0/s1.
What are the key properties of 3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-7-[methyl-(5-propan-2-yl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118598197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).