5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid

C29H29N5O2 — CID 175252170

IUPAC5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cccc3cnc(Nc4ccc5c(c4)CCC(N4CCCC4)CC5)nc23)c1
InChIInChI=1S/C29H29N5O2/c35-28(36)23-14-22(16-30-17-23)26-5-3-4-21-18-31-29(33-27(21)26)32-24-9-6-19-7-10-25(11-8-20(19)15-24)34-12-1-2-13-34/h3-6,9,14-18,25H,1-2,7-8,10-13H2,(H,35,36)(H,31,32,33)
InChIKeyXVYSASKOYGINLY-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.48
Rot. Bonds5

About 5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid

5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid (PubChem CID 175252170) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid
PubChem CID175252170
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cccc3cnc(Nc4ccc5c(c4)CCC(N4CCCC4)CC5)nc23)c1
InChIInChI=1S/C29H29N5O2/c35-28(36)23-14-22(16-30-17-23)26-5-3-4-21-18-31-29(33-27(21)26)32-24-9-6-19-7-10-25(11-8-20(19)15-24)34-12-1-2-13-34/h3-6,9,14-18,25H,1-2,7-8,10-13H2,(H,35,36)(H,31,32,33)
InChIKeyXVYSASKOYGINLY-UHFFFAOYSA-N
XLogP5.48
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid (CID 175252170) is 5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cccc3cnc(Nc4ccc5c(c4)CCC(N4CCCC4)CC5)nc23)c1.
What is the InChIKey of 5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid?
The InChIKey is XVYSASKOYGINLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c35-28(36)23-14-22(16-30-17-23)26-5-3-4-21-18-31-29(33-27(21)26)32-24-9-6-19-7-10-25(11-8-20(19)15-24)34-12-1-2-13-34/h3-6,9,14-18,25H,1-2,7-8,10-13H2,(H,35,36)(H,31,32,33).
What are the key properties of 5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid?
5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid has a molecular weight of 479.58 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 175252170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).