5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid

C19H20F2N6O3 — CID 67117752

IUPAC5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid
SMILESCN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)O)nc3)ncc21
InChIInChI=1S/C19H20F2N6O3/c1-26-14-9-23-18(24-11-6-7-13(16(28)29)22-8-11)25-15(14)27(12-4-2-3-5-12)10-19(20,21)17(26)30/h6-9,12H,2-5,10H2,1H3,(H,28,29)(H,23,24,25)
InChIKeyYXUDDXOSBMLLQT-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.67
Rot. Bonds4

About 5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid

5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid (PubChem CID 67117752) has the molecular formula C19H20F2N6O3 and a molecular weight of 418.40 g/mol. Its IUPAC name is 5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid
PubChem CID67117752
Molecular FormulaC19H20F2N6O3
Molecular Weight418.40 g/mol
Exact Mass418.16
IUPAC Name5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid
SMILESCN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)O)nc3)ncc21
InChIInChI=1S/C19H20F2N6O3/c1-26-14-9-23-18(24-11-6-7-13(16(28)29)22-8-11)25-15(14)27(12-4-2-3-5-12)10-19(20,21)17(26)30/h6-9,12H,2-5,10H2,1H3,(H,28,29)(H,23,24,25)
InChIKeyYXUDDXOSBMLLQT-UHFFFAOYSA-N
XLogP2.67
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid (CID 67117752) is 5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid is CN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)O)nc3)ncc21.
What is the InChIKey of 5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid?
The InChIKey is YXUDDXOSBMLLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O3/c1-26-14-9-23-18(24-11-6-7-13(16(28)29)22-8-11)25-15(14)27(12-4-2-3-5-12)10-19(20,21)17(26)30/h6-9,12H,2-5,10H2,1H3,(H,28,29)(H,23,24,25).
What are the key properties of 5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid?
5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid has a molecular weight of 418.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 67117752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).