4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid

C29H32ClFN8O2 — CID 122601973

IUPAC4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(NC3CCN(C4CC4)CC3)nc2c1F
InChIInChI=1S/C29H32ClFN8O2/c1-16-2-5-22-20(15-32-36-22)23(16)24-21(30)14-19-26(25(24)31)34-28(33-17-6-8-37(9-7-17)18-3-4-18)35-27(19)38-10-12-39(13-11-38)29(40)41/h2,5,14-15,17-18H,3-4,6-13H2,1H3,(H,32,36)(H,40,41)(H,33,34,35)
InChIKeyGDFHTVCRWHJJAY-UHFFFAOYSA-N
MW579.08 g/mol
LogP5.11
Rot. Bonds5

About 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid

4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 122601973) has the molecular formula C29H32ClFN8O2 and a molecular weight of 579.08 g/mol. Its IUPAC name is 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID122601973
Molecular FormulaC29H32ClFN8O2
Molecular Weight579.08 g/mol
Exact Mass578.23
IUPAC Name4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(NC3CCN(C4CC4)CC3)nc2c1F
InChIInChI=1S/C29H32ClFN8O2/c1-16-2-5-22-20(15-32-36-22)23(16)24-21(30)14-19-26(25(24)31)34-28(33-17-6-8-37(9-7-17)18-3-4-18)35-27(19)38-10-12-39(13-11-38)29(40)41/h2,5,14-15,17-18H,3-4,6-13H2,1H3,(H,32,36)(H,40,41)(H,33,34,35)
InChIKeyGDFHTVCRWHJJAY-UHFFFAOYSA-N
XLogP5.11
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.08
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 122601973) is 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(NC3CCN(C4CC4)CC3)nc2c1F.
What is the InChIKey of 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is GDFHTVCRWHJJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN8O2/c1-16-2-5-22-20(15-32-36-22)23(16)24-21(30)14-19-26(25(24)31)34-28(33-17-6-8-37(9-7-17)18-3-4-18)35-27(19)38-10-12-39(13-11-38)29(40)41/h2,5,14-15,17-18H,3-4,6-13H2,1H3,(H,32,36)(H,40,41)(H,33,34,35).
What are the key properties of 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 579.08 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122601973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).