tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid

C23H32N6O4 — CID 121332023

IUPACtert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid
SMILESCc1cc(=O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N(C(=O)O)C(C)(C)C)cnc2C(N)=O)[nH]1
InChIInChI=1S/C23H32N6O4/c1-13-9-15(30)11-19(26-13)28-17-10-14(12-25-20(17)21(24)31)27-16-7-5-6-8-18(16)29(22(32)33)23(2,3)4/h9-12,16,18,27H,5-8H2,1-4H3,(H2,24,31)(H,32,33)(H2,26,28,30)/t16-,18+/m1/s1
InChIKeyJVCVCVGCSBBIRH-AEFFLSMTSA-N
MW456.55 g/mol
LogP3.42
Rot. Bonds6

About tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid

tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid (PubChem CID 121332023) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid
PubChem CID121332023
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Nametert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid
SMILESCc1cc(=O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N(C(=O)O)C(C)(C)C)cnc2C(N)=O)[nH]1
InChIInChI=1S/C23H32N6O4/c1-13-9-15(30)11-19(26-13)28-17-10-14(12-25-20(17)21(24)31)27-16-7-5-6-8-18(16)29(22(32)33)23(2,3)4/h9-12,16,18,27H,5-8H2,1-4H3,(H2,24,31)(H,32,33)(H2,26,28,30)/t16-,18+/m1/s1
InChIKeyJVCVCVGCSBBIRH-AEFFLSMTSA-N
XLogP3.42
TPSA153.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[(2-aminocyclohexyl)amino]-3-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]pyridine-2-carboxamide
CID 123376862
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(1-ethyl-1,2,4-triazol-3-yl)amino]pyridine-2-carboxamide
CID 90354588
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(pyrimidin-4-ylamino)pyridine-2-carboxamide
CID 90354325
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(5-bromo-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 90354701
tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 67239433
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 121332035
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]pyridine-2-carboxamide
CID 72709837
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
CID 90354458
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-4-(2-methylpyrazol-3-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
CID 90354456
tert-butyl-[(1R,2S)-2-hydroxycyclohexyl]carbamic acid
CID 69297604
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(1-benzyltriazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
CID 90354624
3-[(4,6-dimethyl-2-pyridinyl)amino]-5-(piperidin-4-ylamino)pyridine-2-carboxamide
CID 90354419

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid (CID 121332023) is tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid is Cc1cc(=O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N(C(=O)O)C(C)(C)C)cnc2C(N)=O)[nH]1.
What is the InChIKey of tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid?
The InChIKey is JVCVCVGCSBBIRH-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-13-9-15(30)11-19(26-13)28-17-10-14(12-25-20(17)21(24)31)27-16-7-5-6-8-18(16)29(22(32)33)23(2,3)4/h9-12,16,18,27H,5-8H2,1-4H3,(H2,24,31)(H,32,33)(H2,26,28,30)/t16-,18+/m1/s1.
What are the key properties of tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid?
tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid has a molecular weight of 456.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-2-[[6-carbamoyl-5-[(6-methyl-4-oxo-1H-pyridin-2-yl)amino]-3-pyridinyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 121332023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).