6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

C26H26ClFN8O3 — CID 176864862

IUPAC6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cnc(N2CCN(c3nc4c([C@@H](C)Nc5ccc(Cl)nc5C(=O)O)cc(F)cn4c(=O)c3C)CC2)nc1
InChIInChI=1S/C26H26ClFN8O3/c1-14-11-29-26(30-12-14)35-8-6-34(7-9-35)22-15(2)24(37)36-13-17(28)10-18(23(36)33-22)16(3)31-19-4-5-20(27)32-21(19)25(38)39/h4-5,10-13,16,31H,6-9H2,1-3H3,(H,38,39)/t16-/m1/s1
InChIKeyVSUXRWRKXPXTHA-MRXNPFEDSA-N
MW553.00 g/mol
LogP3.49
Rot. Bonds6

About 6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864862) has the molecular formula C26H26ClFN8O3 and a molecular weight of 553.00 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID176864862
Molecular FormulaC26H26ClFN8O3
Molecular Weight553.00 g/mol
Exact Mass552.18
IUPAC Name6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cnc(N2CCN(c3nc4c([C@@H](C)Nc5ccc(Cl)nc5C(=O)O)cc(F)cn4c(=O)c3C)CC2)nc1
InChIInChI=1S/C26H26ClFN8O3/c1-14-11-29-26(30-12-14)35-8-6-34(7-9-35)22-15(2)24(37)36-13-17(28)10-18(23(36)33-22)16(3)31-19-4-5-20(27)32-21(19)25(38)39/h4-5,10-13,16,31H,6-9H2,1-3H3,(H,38,39)/t16-/m1/s1
InChIKeyVSUXRWRKXPXTHA-MRXNPFEDSA-N
XLogP3.49
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.00
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864862) is 6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cnc(N2CCN(c3nc4c([C@@H](C)Nc5ccc(Cl)nc5C(=O)O)cc(F)cn4c(=O)c3C)CC2)nc1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is VSUXRWRKXPXTHA-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26ClFN8O3/c1-14-11-29-26(30-12-14)35-8-6-34(7-9-35)22-15(2)24(37)36-13-17(28)10-18(23(36)33-22)16(3)31-19-4-5-20(27)32-21(19)25(38)39/h4-5,10-13,16,31H,6-9H2,1-3H3,(H,38,39)/t16-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 553.00 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-[7-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).