6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid

C19H23N7O2 — CID 126612913

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid
SMILESCn1ccc2ccc(Nc3cc(N[C@@H]4CCCC[C@@H]4N)nnc3C(=O)O)nc21
InChIInChI=1S/C19H23N7O2/c1-26-9-8-11-6-7-15(23-18(11)26)22-14-10-16(24-25-17(14)19(27)28)21-13-5-3-2-4-12(13)20/h6-10,12-13H,2-5,20H2,1H3,(H,27,28)(H2,21,22,23,24)/t12-,13+/m0/s1
InChIKeyBYIQSSBXTAQYPK-QWHCGFSZSA-N
MW381.44 g/mol
LogP2.49
Rot. Bonds5

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid (PubChem CID 126612913) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid
PubChem CID126612913
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid
SMILESCn1ccc2ccc(Nc3cc(N[C@@H]4CCCC[C@@H]4N)nnc3C(=O)O)nc21
InChIInChI=1S/C19H23N7O2/c1-26-9-8-11-6-7-15(23-18(11)26)22-14-10-16(24-25-17(14)19(27)28)21-13-5-3-2-4-12(13)20/h6-10,12-13H,2-5,20H2,1H3,(H,27,28)(H2,21,22,23,24)/t12-,13+/m0/s1
InChIKeyBYIQSSBXTAQYPK-QWHCGFSZSA-N
XLogP2.49
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid (CID 126612913) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid is Cn1ccc2ccc(Nc3cc(N[C@@H]4CCCC[C@@H]4N)nnc3C(=O)O)nc21.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid?
The InChIKey is BYIQSSBXTAQYPK-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-26-9-8-11-6-7-15(23-18(11)26)22-14-10-16(24-25-17(14)19(27)28)21-13-5-3-2-4-12(13)20/h6-10,12-13H,2-5,20H2,1H3,(H,27,28)(H2,21,22,23,24)/t12-,13+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid has a molecular weight of 381.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrrolo[2,3-b]pyridin-6-yl)amino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 126612913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).