(1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C22H23N7O2 — CID 66836508

IUPAC(1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccnc(Nc2cc(N)cc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5C(=O)O)c3)n2)c1
InChIInChI=1S/C22H23N7O2/c1-13-2-4-24-19(6-13)27-20-9-15(23)8-18(26-20)14-3-5-25-21(7-14)28-11-17-10-16(28)12-29(17)22(30)31/h2-9,16-17H,10-12H2,1H3,(H,30,31)(H3,23,24,26,27)/t16-,17-/m0/s1
InChIKeyRGMWBVMUZBJSOK-IRXDYDNUSA-N
MW417.47 g/mol
LogP3.11
Rot. Bonds4

About (1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 66836508) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID66836508
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name(1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccnc(Nc2cc(N)cc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5C(=O)O)c3)n2)c1
InChIInChI=1S/C22H23N7O2/c1-13-2-4-24-19(6-13)27-20-9-15(23)8-18(26-20)14-3-5-25-21(7-14)28-11-17-10-16(28)12-29(17)22(30)31/h2-9,16-17H,10-12H2,1H3,(H,30,31)(H3,23,24,26,27)/t16-,17-/m0/s1
InChIKeyRGMWBVMUZBJSOK-IRXDYDNUSA-N
XLogP3.11
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 66836508) is (1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccnc(Nc2cc(N)cc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5C(=O)O)c3)n2)c1.
What is the InChIKey of (1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RGMWBVMUZBJSOK-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-13-2-4-24-19(6-13)27-20-9-15(23)8-18(26-20)14-3-5-25-21(7-14)28-11-17-10-16(28)12-29(17)22(30)31/h2-9,16-17H,10-12H2,1H3,(H,30,31)(H3,23,24,26,27)/t16-,17-/m0/s1.
What are the key properties of (1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 66836508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).