2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid

C30H32ClN5O4 — CID 134296788

IUPAC2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2)ncc1C(=O)O
InChIInChI=1S/C30H32ClN5O4/c1-17-20(27(38)39)15-32-28(33-17)35-11-12-36(30(5,6)16-35)26(37)24-14-23-25(40-24)21(29(2,3)4)13-22(34-23)18-7-9-19(31)10-8-18/h7-10,13-15H,11-12,16H2,1-6H3,(H,38,39)
InChIKeyCYIGALIDPOUJQM-UHFFFAOYSA-N
MW562.07 g/mol
LogP5.98
Rot. Bonds4

About 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid

2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 134296788) has the molecular formula C30H32ClN5O4 and a molecular weight of 562.07 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID134296788
Molecular FormulaC30H32ClN5O4
Molecular Weight562.07 g/mol
Exact Mass561.21
IUPAC Name2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2)ncc1C(=O)O
InChIInChI=1S/C30H32ClN5O4/c1-17-20(27(38)39)15-32-28(33-17)35-11-12-36(30(5,6)16-35)26(37)24-14-23-25(40-24)21(29(2,3)4)13-22(34-23)18-7-9-19(31)10-8-18/h7-10,13-15H,11-12,16H2,1-6H3,(H,38,39)
InChIKeyCYIGALIDPOUJQM-UHFFFAOYSA-N
XLogP5.98
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid (CID 134296788) is 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2)ncc1C(=O)O.
What is the InChIKey of 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is CYIGALIDPOUJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O4/c1-17-20(27(38)39)15-32-28(33-17)35-11-12-36(30(5,6)16-35)26(37)24-14-23-25(40-24)21(29(2,3)4)13-22(34-23)18-7-9-19(31)10-8-18/h7-10,13-15H,11-12,16H2,1-6H3,(H,38,39).
What are the key properties of 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid?
2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 562.07 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 134296788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).