6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide

C20H29N7O — CID 71626969

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide
SMILESCC(C)(C)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIInChI=1S/C20H29N7O/c1-20(2,3)15-9-6-10-16(25-15)24-14-11-17(26-27-18(14)19(22)28)23-13-8-5-4-7-12(13)21/h6,9-13H,4-5,7-8,21H2,1-3H3,(H2,22,28)(H2,23,24,25,26)/t12-,13+/m0/s1
InChIKeyBCALBNNCQZJQOK-QWHCGFSZSA-N
MW383.50 g/mol
LogP2.69
Rot. Bonds5

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide (PubChem CID 71626969) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide
PubChem CID71626969
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide
SMILESCC(C)(C)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIInChI=1S/C20H29N7O/c1-20(2,3)15-9-6-10-16(25-15)24-14-11-17(26-27-18(14)19(22)28)23-13-8-5-4-7-12(13)21/h6,9-13H,4-5,7-8,21H2,1-3H3,(H2,22,28)(H2,23,24,25,26)/t12-,13+/m0/s1
InChIKeyBCALBNNCQZJQOK-QWHCGFSZSA-N
XLogP2.69
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide (CID 71626969) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide is CC(C)(C)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide?
The InChIKey is BCALBNNCQZJQOK-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H29N7O/c1-20(2,3)15-9-6-10-16(25-15)24-14-11-17(26-27-18(14)19(22)28)23-13-8-5-4-7-12(13)21/h6,9-13H,4-5,7-8,21H2,1-3H3,(H2,22,28)(H2,23,24,25,26)/t12-,13+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-tert-butyl-2-pyridinyl)amino]pyridazine-3-carboxamide is sourced from PubChem (CID 71626969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).