4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide

C22H27N5O2 — CID 138587578

IUPAC4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide
SMILES[2H]C([2H])([2H])C(NC1CCC(C(=O)Nc2cc3cc(-c4cnc(C)o4)cnc3cn2)CC1)C([2H])([2H])[2H]
InChIInChI=1S/C22H27N5O2/c1-13(2)26-18-6-4-15(5-7-18)22(28)27-21-9-16-8-17(10-24-19(16)11-25-21)20-12-23-14(3)29-20/h8-13,15,18,26H,4-7H2,1-3H3,(H,25,27,28)/i1D3,2D3
InChIKeyPTLGORVFRHGDHV-WFGJKAKNSA-N
MW399.53 g/mol
LogP4.09
Rot. Bonds7

About 4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide

4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide (PubChem CID 138587578) has the molecular formula C22H27N5O2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide
PubChem CID138587578
Molecular FormulaC22H27N5O2
Molecular Weight399.53 g/mol
Exact Mass399.25
IUPAC Name4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide
SMILES[2H]C([2H])([2H])C(NC1CCC(C(=O)Nc2cc3cc(-c4cnc(C)o4)cnc3cn2)CC1)C([2H])([2H])[2H]
InChIInChI=1S/C22H27N5O2/c1-13(2)26-18-6-4-15(5-7-18)22(28)27-21-9-16-8-17(10-24-19(16)11-25-21)20-12-23-14(3)29-20/h8-13,15,18,26H,4-7H2,1-3H3,(H,25,27,28)/i1D3,2D3
InChIKeyPTLGORVFRHGDHV-WFGJKAKNSA-N
XLogP4.09
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]cyclohexane-1-carboxamide
CID 138587469
N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]-4-[methyl(oxetan-3-yl)amino]cyclohexane-1-carboxamide
CID 138605012
4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide
CID 138587043
4-amino-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559188
4-(2-methoxyethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559234
N-[3-(2,3-dimethylimidazol-4-yl)-1,7-naphthyridin-6-yl]cyclohexanecarboxamide
CID 138588999
N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 138559127
(1S,5R)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138587389
1-methyl-N-[3-[6-(propan-2-ylamino)pyrazin-2-yl]-1,7-naphthyridin-6-yl]piperidine-4-carboxamide
CID 138590247
N-[3-(2-methyl-1,3-oxazol-4-yl)-1,7-naphthyridin-6-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide
CID 138588117
1-[4-[bis(trideuteriomethyl)amino]cyclohexyl]-2-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]ethanone
CID 153101172
4-[[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 138588832

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide (CID 138587578) is 4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide is [2H]C([2H])([2H])C(NC1CCC(C(=O)Nc2cc3cc(-c4cnc(C)o4)cnc3cn2)CC1)C([2H])([2H])[2H].
What is the InChIKey of 4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide?
The InChIKey is PTLGORVFRHGDHV-WFGJKAKNSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-13(2)26-18-6-4-15(5-7-18)22(28)27-21-9-16-8-17(10-24-19(16)11-25-21)20-12-23-14(3)29-20/h8-13,15,18,26H,4-7H2,1-3H3,(H,25,27,28)/i1D3,2D3.
What are the key properties of 4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide?
4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide has a molecular weight of 399.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 138587578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).