6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid

C24H27FN6O2 — CID 11510705

IUPAC6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N(C)C)n2)[C@H](C)C1
InChIInChI=1S/C24H27FN6O2/c1-15-11-18(23(32)33)13-26-22(15)30-9-10-31(16(2)14-30)21-12-20(27-24(28-21)29(3)4)17-5-7-19(25)8-6-17/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,32,33)/t16-/m1/s1
InChIKeyMJYNWZAOYSJVRX-MRXNPFEDSA-N
MW450.52 g/mol
LogP3.47
Rot. Bonds5

About 6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid

6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 11510705) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID11510705
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N(C)C)n2)[C@H](C)C1
InChIInChI=1S/C24H27FN6O2/c1-15-11-18(23(32)33)13-26-22(15)30-9-10-31(16(2)14-30)21-12-20(27-24(28-21)29(3)4)17-5-7-19(25)8-6-17/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,32,33)/t16-/m1/s1
InChIKeyMJYNWZAOYSJVRX-MRXNPFEDSA-N
XLogP3.47
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (CID 11510705) is 6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N(C)C)n2)[C@H](C)C1.
What is the InChIKey of 6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is MJYNWZAOYSJVRX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-15-11-18(23(32)33)13-26-22(15)30-9-10-31(16(2)14-30)21-12-20(27-24(28-21)29(3)4)17-5-7-19(25)8-6-17/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,32,33)/t16-/m1/s1.
What are the key properties of 6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 450.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 11510705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).